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PUBCHEM-ZINC01116405

 MMsINC code: MMs02773042
Type: Neutral
Formula: C17H15ClN2O3S2
SMILES:   Clc1c2c(sc1C(=O)NCc1ccc(S(=O)(=O)N)cc1)cc(cc2)C
InChI:   InChI=1/C17H15ClN2O3S2/c1-10-2-7-13-14(8-10)24-16(15(13)18)17(21)20-9-11-3-5-12(6-4-11)25(19,22)23/h2-8H,9H2,1H3,(H,20,21)(H2,19,22,23)

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Potential Energy
Epot(MMFF94)=23.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.903 g/mol  logS: -6.38708  SlogP: 3.70692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300536  Sterimol/B1: 2.36058  Sterimol/B2: 3.60947  Sterimol/B3: 3.63506
  Sterimol/B4: 7.81109  Sterimol/L: 19.4124 
 
 Surface and Volume Properties
  Accessible surface: 619.322  Positive charged surface: 288.515  Negative charged surface: 325.77  Volume: 329.875
  Hydrophobic surface: 448.365  Hydrophilic surface: 170.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02773043
PUBCHEM-ZINC01116405