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CHEMBRIDGE-ZINC00667100

 MMsINC code: MMs00638693
Type: Neutral
Formula: C20H17N5OS
SMILES:   S(Cc1onc(n1)-c1ccccc1)c1nnc(n1-c1ccccc1)C1CC1
InChI:   InChI=1/C20H17N5OS/c1-3-7-14(8-4-1)18-21-17(26-24-18)13-27-20-23-22-19(15-11-12-15)25(20)16-9-5-2-6-10-16/h1-10,15H,11-13H2

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Potential Energy
Epot(MMFF94)=111.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -7.18493  SlogP: 4.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668677  Sterimol/B1: 3.34451  Sterimol/B2: 5.04899  Sterimol/B3: 5.17417
  Sterimol/B4: 5.98575  Sterimol/L: 19.1903 
 
 Surface and Volume Properties
  Accessible surface: 661.52  Positive charged surface: 354.828  Negative charged surface: 306.692  Volume: 351
  Hydrophobic surface: 504.537  Hydrophilic surface: 156.983
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.