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ENAMINE-ZINC05126668

 MMsINC code: MMs01590207
Type: Neutral
Formula: C17H18ClNO2S
SMILES:   Clc1cc(ccc1NS(=O)(=O)c1cc2CCCCc2cc1)C
InChI:   InChI=1/C17H18ClNO2S/c1-12-6-9-17(16(18)10-12)19-22(20,21)15-8-7-13-4-2-3-5-14(13)11-15/h6-11,19H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=51.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.855 g/mol  logS: -6.13117  SlogP: 4.32796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163658  Sterimol/B1: 2.13235  Sterimol/B2: 4.2264  Sterimol/B3: 4.61921
  Sterimol/B4: 8.83046  Sterimol/L: 13.0431 
 
 Surface and Volume Properties
  Accessible surface: 537.562  Positive charged surface: 292.035  Negative charged surface: 245.527  Volume: 301.375
  Hydrophobic surface: 461.043  Hydrophilic surface: 76.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.