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CHEMDIV-ZINC00350269

 MMsINC code: MMs00849581
Type: Neutral
Formula: C11H12ClN3O2S2
SMILES:   Clc1ccc(cc1)-c1nc(SC)n(S(=O)(=O)CC)n1
InChI:   InChI=1/C11H12ClN3O2S2/c1-3-19(16,17)15-11(18-2)13-10(14-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=62.1843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.821 g/mol  logS: -5.47078  SlogP: 2.5182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043393  Sterimol/B1: 2.46356  Sterimol/B2: 2.87609  Sterimol/B3: 4.03286
  Sterimol/B4: 7.96592  Sterimol/L: 15.7033 
 
 Surface and Volume Properties
  Accessible surface: 516.63  Positive charged surface: 240.595  Negative charged surface: 276.035  Volume: 261.75
  Hydrophobic surface: 378.762  Hydrophilic surface: 137.868
 
 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.