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IFLAB-ZINC02710443

 MMsINC code: MMs01998178
Type: Neutral
Formula: C12H12ClNO2S2
SMILES:   Clc1ccc(cc1)CNS(=O)(=O)c1sc(cc1)C
InChI:   InChI=1/C12H12ClNO2S2/c1-9-2-7-12(17-9)18(15,16)14-8-10-3-5-11(13)6-4-10/h2-7,14H,8H2,1H3

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Potential Energy
Epot(MMFF94)=20.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.818 g/mol  logS: -4.00345  SlogP: 3.45482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860068  Sterimol/B1: 2.55697  Sterimol/B2: 2.58456  Sterimol/B3: 4.62658
  Sterimol/B4: 6.1773  Sterimol/L: 16.1532 
 
 Surface and Volume Properties
  Accessible surface: 508.659  Positive charged surface: 215.531  Negative charged surface: 293.128  Volume: 254
  Hydrophobic surface: 422.408  Hydrophilic surface: 86.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.