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CHEMBRIDGE-ZINC01205916

 MMsINC code: MMs00687670
Type: Neutral
Formula: C19H11N3O4S
SMILES:   S(c1ccc(N2C(=O)c3c(nccc3)C2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H11N3O4S/c23-18-16-2-1-11-20-17(16)19(24)21(18)12-3-7-14(8-4-12)27-15-9-5-13(6-10-15)22(25)26/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.38 g/mol  logS: -6.28886  SlogP: 3.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334921  Sterimol/B1: 3.61669  Sterimol/B2: 3.62936  Sterimol/B3: 3.68213
  Sterimol/B4: 6.2358  Sterimol/L: 18.2603 
 
 Surface and Volume Properties
  Accessible surface: 585.933  Positive charged surface: 267.123  Negative charged surface: 318.811  Volume: 319.25
  Hydrophobic surface: 372.233  Hydrophilic surface: 213.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.