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PUBCHEM-ZINC05041776

 MMsINC code: MMs03191941
Type: Neutral
Formula: C13H11ClN4O3S
SMILES:   Clc1ccc(nc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C13H11ClN4O3S/c1-21-11-6-9(18(19)20)3-4-10(11)16-13(22)17-12-5-2-8(14)7-15-12/h2-7H,1H3,(H2,15,16,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.775 g/mol  logS: -5.09671  SlogP: 3.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319849  Sterimol/B1: 2.46143  Sterimol/B2: 2.54842  Sterimol/B3: 3.53279
  Sterimol/B4: 7.76021  Sterimol/L: 17.0427 
 
 Surface and Volume Properties
  Accessible surface: 544.431  Positive charged surface: 279.367  Negative charged surface: 265.064  Volume: 276.125
  Hydrophobic surface: 360.659  Hydrophilic surface: 183.772
 
 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.