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COMGENEX-ZINC04208997

 MMsINC code: MMs01130606
Type: Tautomer
Formula: C24H23N3OS
SMILES:   S(Cc1cc(C)c(cc1)C)c1nnc(n1-c1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H23N3OS/c1-17-9-10-19(15-18(17)2)16-29-24-26-25-23(20-11-13-22(28-3)14-12-20)27(24)21-7-5-4-6-8-21/h4-15H,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -8.77617  SlogP: 6.11844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050288  Sterimol/B1: 3.48654  Sterimol/B2: 4.83533  Sterimol/B3: 5.4258
  Sterimol/B4: 5.7013  Sterimol/L: 21.1427 
 
 Surface and Volume Properties
  Accessible surface: 700.275  Positive charged surface: 423.858  Negative charged surface: 276.417  Volume: 396.75
  Hydrophobic surface: 625.644  Hydrophilic surface: 74.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01130605
COMGENEX-ZINC04208997