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PUBCHEM-ZINC05597406

 MMsINC code: MMs03318620
Type: Neutral
Formula: C17H20ClNO2S
SMILES:   Clc1cc(ccc1)CNS(=O)(=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C17H20ClNO2S/c1-2-3-5-14-8-10-17(11-9-14)22(20,21)19-13-15-6-4-7-16(18)12-15/h4,6-12,19H,2-3,5,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.871 g/mol  logS: -5.74463  SlogP: 4.42747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507367  Sterimol/B1: 3.13829  Sterimol/B2: 4.35679  Sterimol/B3: 4.48839
  Sterimol/B4: 4.77838  Sterimol/L: 19.903 
 
 Surface and Volume Properties
  Accessible surface: 603.549  Positive charged surface: 318.91  Negative charged surface: 284.639  Volume: 316.25
  Hydrophobic surface: 496.45  Hydrophilic surface: 107.099
 
 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.