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PUBCHEM-ZINC03106441

 MMsINC code: MMs02994857
Type: Neutral
Formula: C15H12N2S2
SMILES:   s1c2cc(\N=C\c3ccccc3)ccc2nc1SC
InChI:   InChI=1/C15H12N2S2/c1-18-15-17-13-8-7-12(9-14(13)19-15)16-10-11-5-3-2-4-6-11/h2-10H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.407 g/mol  logS: -5.61787  SlogP: 4.7688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158353  Sterimol/B1: 2.80852  Sterimol/B2: 2.95758  Sterimol/B3: 3.16162
  Sterimol/B4: 4.87526  Sterimol/L: 18.4635 
 
 Surface and Volume Properties
  Accessible surface: 533.483  Positive charged surface: 270.245  Negative charged surface: 263.238  Volume: 265.75
  Hydrophobic surface: 449.181  Hydrophilic surface: 84.302
 
 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.