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NCID-ZINC05810718

 MMsINC code: MMs02500266
Type: Neutral
Formula: C21H15ClN2O2S
SMILES:   Clc1ccccc1C1=Nc2c(SC(C1)c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C21H15ClN2O2S/c22-17-6-2-1-5-16(17)19-13-21(14-9-11-15(12-10-14)24(25)26)27-20-8-4-3-7-18(20)23-19/h1-12,21H,13H2/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.882 g/mol  logS: -7.953  SlogP: 6.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121809  Sterimol/B1: 2.50152  Sterimol/B2: 3.35117  Sterimol/B3: 6.03131
  Sterimol/B4: 10.517  Sterimol/L: 15.0013 
 
 Surface and Volume Properties
  Accessible surface: 616.317  Positive charged surface: 266.387  Negative charged surface: 349.93  Volume: 349.25
  Hydrophobic surface: 510.102  Hydrophilic surface: 106.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.