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NCID-ZINC01729018

 MMsINC code: MMs02352234
Type: Neutral
Formula: C9H6Cl2N2O2S2
SMILES:   Clc1cc(ccc1Cl)-c1sc(S(=O)(=O)C)nn1
InChI:   InChI=1/C9H6Cl2N2O2S2/c1-17(14,15)9-13-12-8(16-9)5-2-3-6(10)7(11)4-5/h2-4H,1H3

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Potential Energy
Epot(MMFF94)=59.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.197 g/mol  logS: -5.61802  SlogP: 2.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397898  Sterimol/B1: 2.04587  Sterimol/B2: 4.0433  Sterimol/B3: 4.19051
  Sterimol/B4: 4.61916  Sterimol/L: 15.2914 
 
 Surface and Volume Properties
  Accessible surface: 464.605  Positive charged surface: 137.748  Negative charged surface: 326.858  Volume: 227.75
  Hydrophobic surface: 342.481  Hydrophilic surface: 122.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.