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CHEMBRIDGE-ZINC01220931

 MMsINC code: MMs00690279
Type: Neutral
Formula: C17H12ClN3O3S
SMILES:   Clc1cc(ccc1)Cc1sc(nc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H12ClN3O3S/c18-13-3-1-2-11(8-13)9-15-10-19-17(25-15)20-16(22)12-4-6-14(7-5-12)21(23)24/h1-8,10H,9H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.82 g/mol  logS: -6.30661  SlogP: 4.54777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543016  Sterimol/B1: 2.53673  Sterimol/B2: 3.77369  Sterimol/B3: 4.83627
  Sterimol/B4: 5.79091  Sterimol/L: 18.8729 
 
 Surface and Volume Properties
  Accessible surface: 595.677  Positive charged surface: 254.492  Negative charged surface: 341.184  Volume: 315.75
  Hydrophobic surface: 451.275  Hydrophilic surface: 144.402
 
 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.