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MAYBRIDGE-ZINC00100682

 MMsINC code: MMs02131718
Type: Neutral
Formula: C12H12ClNO2S2
SMILES:   Clc1ccc(S(=O)(=O)NCCc2sccc2)cc1
InChI:   InChI=1/C12H12ClNO2S2/c13-10-3-5-12(6-4-10)18(15,16)14-8-7-11-2-1-9-17-11/h1-6,9,14H,7-8H2

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Potential Energy
Epot(MMFF94)=17.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.818 g/mol  logS: -3.59319  SlogP: 2.92247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981932  Sterimol/B1: 3.55606  Sterimol/B2: 4.19973  Sterimol/B3: 4.2141
  Sterimol/B4: 5.87713  Sterimol/L: 14.0328 
 
 Surface and Volume Properties
  Accessible surface: 503.564  Positive charged surface: 211.005  Negative charged surface: 292.559  Volume: 253.375
  Hydrophobic surface: 420.04  Hydrophilic surface: 83.524
 
 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.