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CHEMDIV-ZINC02465641

 MMsINC code: MMs00878145
Type: Neutral
Formula: C14H11N3O2S
SMILES:   s1cccc1-c1onc(c1)C(=O)NCc1cccnc1
InChI:   InChI=1/C14H11N3O2S/c18-14(16-9-10-3-1-5-15-8-10)11-7-12(19-17-11)13-4-2-6-20-13/h1-8H,9H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -2.85777  SlogP: 2.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313337  Sterimol/B1: 2.60558  Sterimol/B2: 2.71516  Sterimol/B3: 4.6156
  Sterimol/B4: 5.21275  Sterimol/L: 17.8509 
 
 Surface and Volume Properties
  Accessible surface: 521.512  Positive charged surface: 284.499  Negative charged surface: 237.013  Volume: 255.125
  Hydrophobic surface: 420.427  Hydrophilic surface: 101.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.