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NIH-ZINC01055058

 MMsINC code: MMs02522557
Type: Neutral
Formula: C13H14N2O3S2
SMILES:   s1cc(cc1C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C13H14N2O3S2/c1-9-6-11(8-19-9)13(16)15-7-10-2-4-12(5-3-10)20(14,17)18/h2-6,8H,7H2,1H3,(H,15,16)(H2,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.54716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -3.49266  SlogP: 1.90032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454094  Sterimol/B1: 3.61791  Sterimol/B2: 3.6187  Sterimol/B3: 3.72911
  Sterimol/B4: 4.57788  Sterimol/L: 17.8728 
 
 Surface and Volume Properties
  Accessible surface: 533.257  Positive charged surface: 259.717  Negative charged surface: 273.54  Volume: 266.125
  Hydrophobic surface: 352.618  Hydrophilic surface: 180.639
 
 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


MMs02522558
NIH-ZINC01055058