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NCID-ZINC01701072

 MMsINC code: MMs02330648
Type: Neutral
Formula: C11H9NO2S2
SMILES:   S1\C(=C(/C)\c2ccccc2O)\C(=O)NC1=S
InChI:   InChI=1/C11H9NO2S2/c1-6(7-4-2-3-5-8(7)13)9-10(14)12-11(15)16-9/h2-5,13H,1H3,(H,12,14,15)/b9-6-

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Potential Energy
Epot(MMFF94)=38.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -3.99894  SlogP: 2.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179923  Sterimol/B1: 2.1074  Sterimol/B2: 2.8234  Sterimol/B3: 4.59651
  Sterimol/B4: 7.7558  Sterimol/L: 12.51 
 
 Surface and Volume Properties
  Accessible surface: 433.943  Positive charged surface: 204.6  Negative charged surface: 229.343  Volume: 214.5
  Hydrophobic surface: 212.871  Hydrophilic surface: 221.072
 
 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.