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NANOSIN-ZINC01196553

 MMsINC code: MMs02193617
Type: Neutral
Formula: C19H15N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H15N3O5S/c23-19(14-6-10-17(11-7-14)22(24)25)20-15-8-12-18(13-9-15)28(26,27)21-16-4-2-1-3-5-16/h1-13,21H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.411 g/mol  logS: -5.80694  SlogP: 3.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085412  Sterimol/B1: 2.56342  Sterimol/B2: 3.60508  Sterimol/B3: 4.29505
  Sterimol/B4: 8.19804  Sterimol/L: 17.4677 
 
 Surface and Volume Properties
  Accessible surface: 624.093  Positive charged surface: 282.073  Negative charged surface: 342.02  Volume: 338.625
  Hydrophobic surface: 423.98  Hydrophilic surface: 200.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.