logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMSTAR-ZINC02092964

 MMsINC code: MMs01080254
Type: Neutral
Formula: C24H25Cl2N3O3S
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1sc2CC(CCc2c1C(=O)N)C(C)(C)C
InChI:   InChI=1/C24H25Cl2N3O3S/c1-11-17(20(29-32-11)19-14(25)6-5-7-15(19)26)22(31)28-23-18(21(27)30)13-9-8-12(24(2,3)4)10-16(13)33-23/h5-7,12H,8-10H2,1-4H3,(H2,27,30)(H,28,31)/t12-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=127.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.454 g/mol  logS: -9.54519  SlogP: 6.52046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134169  Sterimol/B1: 2.17544  Sterimol/B2: 4.39985  Sterimol/B3: 6.09366
  Sterimol/B4: 10.3708  Sterimol/L: 17.4266 
 
 Surface and Volume Properties
  Accessible surface: 740.174  Positive charged surface: 378.988  Negative charged surface: 361.186  Volume: 442.875
  Hydrophobic surface: 564.114  Hydrophilic surface: 176.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.