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PUBCHEM-ZINC01104809

 MMsINC code: MMs02770983
Type: Neutral
Formula: C14H12Cl2O2S
SMILES:   ClC1(Cl)CC1CS(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H12Cl2O2S/c15-14(16)8-12(14)9-19(17,18)13-6-5-10-3-1-2-4-11(10)7-13/h1-7,12H,8-9H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=62.4415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.22 g/mol  logS: -5.41691  SlogP: 4.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639396  Sterimol/B1: 3.07842  Sterimol/B2: 4.16204  Sterimol/B3: 4.44443
  Sterimol/B4: 4.70808  Sterimol/L: 15.4264 
 
 Surface and Volume Properties
  Accessible surface: 509.214  Positive charged surface: 186.986  Negative charged surface: 311.157  Volume: 266.5
  Hydrophobic surface: 318.064  Hydrophilic surface: 191.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.