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PUBCHEM-ZINC00177500

 MMsINC code: MMs02636593
Type: Neutral
Formula: C14H10N2O2S
SMILES:   s1cc(nc1-c1ccncc1)-c1ccc(O)cc1O
InChI:   InChI=1/C14H10N2O2S/c17-10-1-2-11(13(18)7-10)12-8-19-14(16-12)9-3-5-15-6-4-9/h1-8,17-18H

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Potential Energy
Epot(MMFF94)=66.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.312 g/mol  logS: -3.35331  SlogP: 3.2833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00384535  Sterimol/B1: 2.12931  Sterimol/B2: 2.24069  Sterimol/B3: 4.02155
  Sterimol/B4: 5.11936  Sterimol/L: 15.315 
 
 Surface and Volume Properties
  Accessible surface: 468.754  Positive charged surface: 274.909  Negative charged surface: 193.845  Volume: 241.625
  Hydrophobic surface: 357.828  Hydrophilic surface: 110.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.