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CHEMBRIDGE-ZINC00950506

 MMsINC code: MMs00647589
Type: Neutral
Formula: C20H22N2O5S
SMILES:   s1cc(-c2cc([N+](=O)[O-])ccc2)c(C(OCC)=O)c1NC(=O)C1CCCCC1
InChI:   InChI=1/C20H22N2O5S/c1-2-27-20(24)17-16(14-9-6-10-15(11-14)22(25)26)12-28-19(17)21-18(23)13-7-4-3-5-8-13/h6,9-13H,2-5,7-8H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -7.33205  SlogP: 5.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669433  Sterimol/B1: 2.46105  Sterimol/B2: 2.53949  Sterimol/B3: 5.61498
  Sterimol/B4: 9.02609  Sterimol/L: 18.9093 
 
 Surface and Volume Properties
  Accessible surface: 667.146  Positive charged surface: 381.889  Negative charged surface: 285.257  Volume: 364.25
  Hydrophobic surface: 512.085  Hydrophilic surface: 155.061
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.