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NCID-ZINC01870212

MMsINC code: MMs02376015

Type: Neutral
Formula: C15H10N2S
SMILES:   s1c2c(cc(cc2)C)c2nc3c(nc12)cccc3
InChI:   InChI=1/C15H10N2S/c1-9-6-7-13-10(8-9)14-15(18-13)17-12-5-3-2-4-11(12)16-14/h2-8H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.325 g/mol  logS: -5.23841  SlogP: 4.30612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433161  Sterimol/B1: 2.18763  Sterimol/B2: 2.37807  Sterimol/B3: 2.51227
  Sterimol/B4: 6.79512  Sterimol/L: 14.4776 
 
 Surface and Volume Properties
  Accessible surface: 459.032  Positive charged surface: 232.068  Negative charged surface: 221.091  Volume: 234.625
  Hydrophobic surface: 404.43  Hydrophilic surface: 54.602
 
 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.