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KEYORGANICS-ZINC04106401

 MMsINC code: MMs02123422
Type: Neutral
Formula: C10H7NO2S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1S
InChI:   InChI=1/C10H7NO2S2/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5-

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Potential Energy
Epot(MMFF94)=64.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.303 g/mol  logS: -4.02668  SlogP: 2.2923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137114  Sterimol/B1: 2.097  Sterimol/B2: 2.99286  Sterimol/B3: 3.66023
  Sterimol/B4: 4.85687  Sterimol/L: 13.5111 
 
 Surface and Volume Properties
  Accessible surface: 413.024  Positive charged surface: 180.928  Negative charged surface: 232.097  Volume: 198.5
  Hydrophobic surface: 195.88  Hydrophilic surface: 217.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.