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NCID-ZINC04799068

 MMsINC code: MMs02406989
Type: Neutral
Formula: C14H11ClN2O3S
SMILES:   Clc1cc([N+](=O)[O-])ccc1NC(Sc1cc(ccc1)C)=O
InChI:   InChI=1/C14H11ClN2O3S/c1-9-3-2-4-11(7-9)21-14(18)16-13-6-5-10(17(19)20)8-12(13)15/h2-8H,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.772 g/mol  logS: -6.45711  SlogP: 4.88082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103326  Sterimol/B1: 2.09987  Sterimol/B2: 4.3858  Sterimol/B3: 5.3545
  Sterimol/B4: 6.394  Sterimol/L: 15.9441 
 
 Surface and Volume Properties
  Accessible surface: 535.512  Positive charged surface: 216.982  Negative charged surface: 318.53  Volume: 270.5
  Hydrophobic surface: 386.608  Hydrophilic surface: 148.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.