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PUBCHEM-ZINC03672899

 MMsINC code: MMs03037749
Type: Neutral
Formula: C13H13ClN2O3S
SMILES:   Clc1[nH]c2c(cc(S(=O)(=O)N3CCCC3)cc2)c1C=O
InChI:   InChI=1/C13H13ClN2O3S/c14-13-11(8-17)10-7-9(3-4-12(10)15-13)20(18,19)16-5-1-2-6-16/h3-4,7-8,15H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.777 g/mol  logS: -3.19238  SlogP: 2.4183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127326  Sterimol/B1: 2.71634  Sterimol/B2: 3.9057  Sterimol/B3: 4.17903
  Sterimol/B4: 6.62969  Sterimol/L: 14.2202 
 
 Surface and Volume Properties
  Accessible surface: 497.423  Positive charged surface: 262.397  Negative charged surface: 229.215  Volume: 261.125
  Hydrophobic surface: 360.011  Hydrophilic surface: 137.412
 
 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.