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


IFLAB-ZINC02725130

 MMsINC code: MMs02003131
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S1(=O)Cc2c(nn(C(C)(C)C)c2NC(=O)Cc2c3c(ccc2)cccc3)C1
InChI:   InChI=1/C21H23N3O2S/c1-21(2,3)24-20(17-12-27(26)13-18(17)23-24)22-19(25)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,11-13H2,1-3H3,(H,22,25)/t27-/m1/s1

Download   format file 
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)=131.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.42669  SlogP: 4.57907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125167  Sterimol/B1: 2.94161  Sterimol/B2: 3.9505  Sterimol/B3: 4.23092
  Sterimol/B4: 8.46111  Sterimol/L: 14.5783 
 
 Surface and Volume Properties
  Accessible surface: 613.383  Positive charged surface: 396.077  Negative charged surface: 208.98  Volume: 363
  Hydrophobic surface: 491.318  Hydrophilic surface: 122.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.