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PUBCHEM-ZINC02512875

MMsINC code: MMs02891271

Type: Neutral
Formula: C15H15ClN2O4S
SMILES:   Clc1cc([N+](=O)[O-])c(S(=O)(=O)NCCCc2ccccc2)cc1
InChI:   InChI=1/C15H15ClN2O4S/c16-13-8-9-15(14(11-13)18(19)20)23(21,22)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.6979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.814 g/mol  logS: -4.77852  SlogP: 3.15927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100427  Sterimol/B1: 3.72047  Sterimol/B2: 4.44998  Sterimol/B3: 4.53621
  Sterimol/B4: 5.18078  Sterimol/L: 16.9063 
 
 Surface and Volume Properties
  Accessible surface: 568.2  Positive charged surface: 248.021  Negative charged surface: 320.179  Volume: 296.375
  Hydrophobic surface: 440.508  Hydrophilic surface: 127.692
 
 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.