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CHEMBRIDGE-ZINC01071068

 MMsINC code: MMs00658230
Type: Neutral
Formula: C15H13N3OS
SMILES:   S=C1NC(=NN1)c1ccccc1OCc1ccccc1
InChI:   InChI=1/C15H13N3OS/c20-15-16-14(17-18-15)12-8-4-5-9-13(12)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=77.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -4.98674  SlogP: 2.6713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786437  Sterimol/B1: 3.61707  Sterimol/B2: 3.61976  Sterimol/B3: 6.06846
  Sterimol/B4: 6.70723  Sterimol/L: 13.5576 
 
 Surface and Volume Properties
  Accessible surface: 524.673  Positive charged surface: 271.044  Negative charged surface: 253.629  Volume: 265.625
  Hydrophobic surface: 356.472  Hydrophilic surface: 168.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.