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CHEMBRIDGE-ZINC01186155

 MMsINC code: MMs00683572
Type: Neutral
Formula: C18H13N3O4S
SMILES:   s1cccc1C(=O)Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C18H13N3O4S/c22-17(14-4-1-2-5-15(14)21(24)25)19-12-7-9-13(10-8-12)20-18(23)16-6-3-11-26-16/h1-11H,(H,19,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.385 g/mol  logS: -5.92176  SlogP: 4.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311132  Sterimol/B1: 2.38643  Sterimol/B2: 2.98507  Sterimol/B3: 3.91503
  Sterimol/B4: 6.20835  Sterimol/L: 20.0088 
 
 Surface and Volume Properties
  Accessible surface: 598.781  Positive charged surface: 267.655  Negative charged surface: 331.126  Volume: 318.625
  Hydrophobic surface: 459.712  Hydrophilic surface: 139.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.