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IFLAB-ZINC02711519

 MMsINC code: MMs01998719
Type: Neutral
Formula: C13H17ClN2O2S2
SMILES:   Clc1ccc(cc1)CSC1=NCCN1S(=O)(=O)CCC
InChI:   InChI=1/C13H17ClN2O2S2/c1-2-9-20(17,18)16-8-7-15-13(16)19-10-11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=9.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.876 g/mol  logS: -4.20283  SlogP: 3.251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089734  Sterimol/B1: 2.3618  Sterimol/B2: 2.98422  Sterimol/B3: 4.28276
  Sterimol/B4: 9.06554  Sterimol/L: 15.3233 
 
 Surface and Volume Properties
  Accessible surface: 563.371  Positive charged surface: 326.149  Negative charged surface: 237.222  Volume: 288.625
  Hydrophobic surface: 452.119  Hydrophilic surface: 111.252
 
 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.