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PUBCHEM-ZINC03109220

 MMsINC code: MMs02995308
Type: Neutral
Formula: C10H8N2O2S2
SMILES:   s1c2c(nc1CO)cc1sc(nc1c2)CO
InChI:   InChI=1/C10H8N2O2S2/c13-3-9-11-5-1-7-6(2-8(5)16-9)12-10(4-14)15-7/h1-2,13-14H,3-4H2

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Potential Energy
Epot(MMFF94)=44.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.318 g/mol  logS: -1.96078  SlogP: 2.4234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227353  Sterimol/B1: 2.18443  Sterimol/B2: 2.55303  Sterimol/B3: 3.12864
  Sterimol/B4: 5.3002  Sterimol/L: 15.4148 
 
 Surface and Volume Properties
  Accessible surface: 443.849  Positive charged surface: 252.234  Negative charged surface: 191.615  Volume: 206.875
  Hydrophobic surface: 268.787  Hydrophilic surface: 175.062
 
 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.