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CHEMBRIDGE-ZINC01009061

 MMsINC code: MMs00651802
Type: Neutral
Formula: C21H18N2O5S
SMILES:   s1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(cc1Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C21H18N2O5S/c1-2-28-21(25)18-13-17(12-14-6-4-3-5-7-14)29-20(18)22-19(24)15-8-10-16(11-9-15)23(26)27/h3-11,13H,2,12H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -6.7749  SlogP: 4.67607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551842  Sterimol/B1: 2.46766  Sterimol/B2: 3.83691  Sterimol/B3: 4.15603
  Sterimol/B4: 11.7334  Sterimol/L: 18.275 
 
 Surface and Volume Properties
  Accessible surface: 686.029  Positive charged surface: 359.931  Negative charged surface: 326.098  Volume: 366
  Hydrophobic surface: 519.615  Hydrophilic surface: 166.414
 
 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.