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KEYORGANICS-ZINC01398514

 MMsINC code: MMs02104901
Type: Neutral
Formula: C13H10Cl2O2S3
SMILES:   Clc1ccc(Cl)cc1SC1CCS(=O)(=O)c2sccc12
InChI:   InChI=1/C13H10Cl2O2S3/c14-8-1-2-10(15)12(7-8)19-11-4-6-20(16,17)13-9(11)3-5-18-13/h1-3,5,7,11H,4,6H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.325 g/mol  logS: -6.09907  SlogP: 5.1612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808524  Sterimol/B1: 3.46105  Sterimol/B2: 3.97921  Sterimol/B3: 4.27126
  Sterimol/B4: 5.25891  Sterimol/L: 13.8032 
 
 Surface and Volume Properties
  Accessible surface: 514.636  Positive charged surface: 155.565  Negative charged surface: 359.071  Volume: 278.125
  Hydrophobic surface: 426.512  Hydrophilic surface: 88.124
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.