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


IBS-ZINC02091342

 MMsINC code: MMs01782340
Type: Neutral
Formula: C24H25N3O2S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2ccc(OC)cc2)C(=O)N1CCCC
InChI:   InChI=1/C24H25N3O2S/c1-3-4-13-26-23(28)20-14-18-17-7-5-6-8-19(17)25-21(18)22(27(20)24(26)30)15-9-11-16(29-2)12-10-15/h5-12,20,22,25H,3-4,13-14H2,1-2H3/t20-,22+/m0/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)=82.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.65747  SlogP: 4.51527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126399  Sterimol/B1: 3.84667  Sterimol/B2: 4.93412  Sterimol/B3: 6.7743
  Sterimol/B4: 7.45297  Sterimol/L: 16.9332 
 
 Surface and Volume Properties
  Accessible surface: 693.644  Positive charged surface: 434.648  Negative charged surface: 253.027  Volume: 402.375
  Hydrophobic surface: 552.781  Hydrophilic surface: 140.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.