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PUBCHEM-ZINC02999064

 MMsINC code: MMs02977763
Type: Neutral
Formula: C17H20ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(OCCCC)cc2)ccc1C
InChI:   InChI=1/C17H20ClNO3S/c1-3-4-11-22-15-7-9-16(10-8-15)23(20,21)19-14-6-5-13(2)17(18)12-14/h5-10,12,19H,3-4,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.87 g/mol  logS: -5.03606  SlogP: 4.62812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589783  Sterimol/B1: 3.3207  Sterimol/B2: 4.08437  Sterimol/B3: 4.08489
  Sterimol/B4: 7.2384  Sterimol/L: 18.1576 
 
 Surface and Volume Properties
  Accessible surface: 602.141  Positive charged surface: 342.404  Negative charged surface: 259.737  Volume: 324
  Hydrophobic surface: 491.552  Hydrophilic surface: 110.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.