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NCID-ZINC05386899

 MMsINC code: MMs02457885
Type: Neutral
Formula: C9H8O2S2
SMILES:   S1CCSC1=C1C=CC(=O)C=C1O
InChI:   InChI=1/C9H8O2S2/c10-6-1-2-7(8(11)5-6)9-12-3-4-13-9/h1-2,5,11H,3-4H2

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Potential Energy
Epot(MMFF94)=66.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.293 g/mol  logS: -3.52597  SlogP: 2.2588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187573  Sterimol/B1: 2.37359  Sterimol/B2: 2.37612  Sterimol/B3: 3.58185
  Sterimol/B4: 4.60492  Sterimol/L: 11.93 
 
 Surface and Volume Properties
  Accessible surface: 374.167  Positive charged surface: 206.964  Negative charged surface: 161.892  Volume: 180.625
  Hydrophobic surface: 220.786  Hydrophilic surface: 153.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.