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PUBCHEM-ZINC01585810

 MMsINC code: MMs02815416
Type: Neutral
Formula: C14H9N3S
SMILES:   S1c2c(-n3c1nnc3-c1ccccc1)cccc2
InChI:   InChI=1/C14H9N3S/c1-2-6-10(7-3-1)13-15-16-14-17(13)11-8-4-5-9-12(11)18-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.313 g/mol  logS: -5.5927  SlogP: 3.3989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347085  Sterimol/B1: 2.67741  Sterimol/B2: 2.81191  Sterimol/B3: 3.11892
  Sterimol/B4: 6.69681  Sterimol/L: 12.7745 
 
 Surface and Volume Properties
  Accessible surface: 429.68  Positive charged surface: 186.973  Negative charged surface: 242.707  Volume: 227.75
  Hydrophobic surface: 368.293  Hydrophilic surface: 61.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.