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COMGENEX-ZINC04211642

 MMsINC code: MMs01130699
Type: Tautomer
Formula: C23H24N4O2S
SMILES:   S(CC(=O)N(CC=C)CC=C)c1nnc(n1-c1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H24N4O2S/c1-4-15-26(16-5-2)21(28)17-30-23-25-24-22(18-11-13-20(29-3)14-12-18)27(23)19-9-7-6-8-10-19/h4-14H,1-2,15-17H2,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -7.11947  SlogP: 4.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392161  Sterimol/B1: 2.87069  Sterimol/B2: 3.52581  Sterimol/B3: 4.50991
  Sterimol/B4: 9.18674  Sterimol/L: 21.017 
 
 Surface and Volume Properties
  Accessible surface: 728.703  Positive charged surface: 438.798  Negative charged surface: 289.904  Volume: 412.125
  Hydrophobic surface: 521.996  Hydrophilic surface: 206.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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
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Parent related molecule:


MMs01130698
COMGENEX-ZINC04211642