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ASINEX-ZINC00063298

 MMsINC code: MMs00067534
Type: Neutral
Formula: C14H12N2S
SMILES:   s1c(cnc1N)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C14H12N2S/c15-14-16-9-12(17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.41086  SlogP: 3.46927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148781  Sterimol/B1: 2.56589  Sterimol/B2: 3.01769  Sterimol/B3: 3.94517
  Sterimol/B4: 7.11945  Sterimol/L: 12.209 
 
 Surface and Volume Properties
  Accessible surface: 444.045  Positive charged surface: 262.551  Negative charged surface: 172.114  Volume: 229.5
  Hydrophobic surface: 345.429  Hydrophilic surface: 98.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.