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CHEMDIV-ZINC03896550

 MMsINC code: MMs00918017
Type: Tautomer
Formula: C20H20N4S
SMILES:   s1c(ccc1C)-c1nc2n(C=CN=C2)c1Nc1c(cccc1C)CC
InChI:   InChI=1/C20H20N4S/c1-4-15-7-5-6-13(2)18(15)23-20-19(16-9-8-14(3)25-16)22-17-12-21-10-11-24(17)20/h5-12,23H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.474 g/mol  logS: -5.10283  SlogP: 5.39511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242219  Sterimol/B1: 2.3772  Sterimol/B2: 2.4203  Sterimol/B3: 7.17231
  Sterimol/B4: 9.29729  Sterimol/L: 14.4444 
 
 Surface and Volume Properties
  Accessible surface: 592.535  Positive charged surface: 380.646  Negative charged surface: 211.889  Volume: 339.5
  Hydrophobic surface: 508.076  Hydrophilic surface: 84.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00918016
CHEMDIV-ZINC03896550