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IFLAB-ZINC02711642

 MMsINC code: MMs01998794
Type: Neutral
Formula: C17H17ClN2O2S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(cc2)C)cc1
InChI:   InChI=1/C17H17ClN2O2S2/c1-13-2-4-14(5-3-13)12-23-17-19-10-11-20(17)24(21,22)16-8-6-15(18)7-9-16/h2-9H,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=34.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.92 g/mol  logS: -5.97163  SlogP: 4.20852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705599  Sterimol/B1: 3.86198  Sterimol/B2: 3.90635  Sterimol/B3: 5.46893
  Sterimol/B4: 7.14234  Sterimol/L: 16.3785 
 
 Surface and Volume Properties
  Accessible surface: 616.807  Positive charged surface: 322.836  Negative charged surface: 293.971  Volume: 331.5
  Hydrophobic surface: 533.477  Hydrophilic surface: 83.33
 
 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.