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CHEMBRIDGE-ZINC02756886

 MMsINC code: MMs00715552
Type: Neutral
Formula: C23H17N3O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\C=C\c2ccc([N+](=O)[O-])cc2)cc1)C
InChI:   InChI=1/C23H17N3O2S/c1-16-4-13-21-22(15-16)29-23(25-21)18-7-9-19(10-8-18)24-14-2-3-17-5-11-20(12-6-17)26(27)28/h2-15H,1H3/b3-2+,24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.474 g/mol  logS: -8.45036  SlogP: 6.59562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00756434  Sterimol/B1: 2.74436  Sterimol/B2: 2.87625  Sterimol/B3: 2.97058
  Sterimol/B4: 5.19083  Sterimol/L: 25.0554 
 
 Surface and Volume Properties
  Accessible surface: 701.8  Positive charged surface: 334.352  Negative charged surface: 367.448  Volume: 373.25
  Hydrophobic surface: 572.73  Hydrophilic surface: 129.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.