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IFLAB-ZINC02711596

 MMsINC code: MMs01998766
Type: Neutral
Formula: C12H15ClN2O2S2
SMILES:   Clc1ccccc1CSC1=NCCN1S(=O)(=O)CC
InChI:   InChI=1/C12H15ClN2O2S2/c1-2-19(16,17)15-8-7-14-12(15)18-9-10-5-3-4-6-11(10)13/h3-6H,2,7-9H2,1H3

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Potential Energy
Epot(MMFF94)=11.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.849 g/mol  logS: -4.00106  SlogP: 2.8609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969524  Sterimol/B1: 2.12131  Sterimol/B2: 3.65333  Sterimol/B3: 4.2721
  Sterimol/B4: 8.43661  Sterimol/L: 13.8298 
 
 Surface and Volume Properties
  Accessible surface: 523.491  Positive charged surface: 300.974  Negative charged surface: 222.518  Volume: 270.375
  Hydrophobic surface: 417.877  Hydrophilic surface: 105.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.