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NANOSIN-ZINC00041875

 MMsINC code: MMs02189822
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1cc(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C15H14N2O5S/c1-3-22-15(19)13-12(8-23-14(13)16-9(2)18)10-4-6-11(7-5-10)17(20)21/h4-8H,3H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -5.48489  SlogP: 3.4584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855402  Sterimol/B1: 2.35522  Sterimol/B2: 2.50467  Sterimol/B3: 4.68268
  Sterimol/B4: 9.11927  Sterimol/L: 16.1586 
 
 Surface and Volume Properties
  Accessible surface: 557.776  Positive charged surface: 271.109  Negative charged surface: 286.667  Volume: 287.875
  Hydrophobic surface: 384.601  Hydrophilic surface: 173.175
 
 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.