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KEYORGANICS-ZINC01382908

 MMsINC code: MMs02094336
Type: Neutral
Formula: C10H7ClN2O2S2
SMILES:   ClC/1=NSS\C\1=N/c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C10H7ClN2O2S2/c1-15-10(14)6-3-2-4-7(5-6)12-9-8(11)13-17-16-9/h2-5H,1H3/b12-9-

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Potential Energy
Epot(MMFF94)=70.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.763 g/mol  logS: -5.88201  SlogP: 3.4505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328263  Sterimol/B1: 3.42089  Sterimol/B2: 3.42779  Sterimol/B3: 4.0103
  Sterimol/B4: 5.20846  Sterimol/L: 14.9601 
 
 Surface and Volume Properties
  Accessible surface: 461.215  Positive charged surface: 249.765  Negative charged surface: 211.45  Volume: 225.25
  Hydrophobic surface: 312.283  Hydrophilic surface: 148.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.