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CHEMBRIDGE-ZINC01150739

 MMsINC code: MMs00672420
Type: Neutral
Formula: C18H13ClN2O5S
SMILES:   Clc1cc(\C=C\2/SC(=O)N(Cc3cc([N+](=O)[O-])ccc3)C/2=O)c(OC)cc1
InChI:   InChI=1/C18H13ClN2O5S/c1-26-15-6-5-13(19)8-12(15)9-16-17(22)20(18(23)27-16)10-11-3-2-4-14(7-11)21(24)25/h2-9H,10H2,1H3/b16-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.83 g/mol  logS: -6.32747  SlogP: 4.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600888  Sterimol/B1: 2.52094  Sterimol/B2: 3.65059  Sterimol/B3: 3.92522
  Sterimol/B4: 8.63771  Sterimol/L: 15.4403 
 
 Surface and Volume Properties
  Accessible surface: 609.094  Positive charged surface: 276.816  Negative charged surface: 332.278  Volume: 333.625
  Hydrophobic surface: 421.795  Hydrophilic surface: 187.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.