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IFLAB-ZINC04496168

 MMsINC code: MMs02054209
Type: Neutral
Formula: C17H17ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(CCCC3)c2C(=O)N)cc1
InChI:   InChI=1/C17H17ClN2O4S2/c18-10-5-7-11(8-6-10)26(23,24)9-14(21)20-17-15(16(19)22)12-3-1-2-4-13(12)25-17/h5-8H,1-4,9H2,(H2,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=57.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.918 g/mol  logS: -5.56223  SlogP: 2.79154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423174  Sterimol/B1: 2.43652  Sterimol/B2: 4.01341  Sterimol/B3: 4.8747
  Sterimol/B4: 5.70713  Sterimol/L: 19.9176 
 
 Surface and Volume Properties
  Accessible surface: 635.19  Positive charged surface: 338.372  Negative charged surface: 296.819  Volume: 341
  Hydrophobic surface: 449.482  Hydrophilic surface: 185.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.