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PUBCHEM-ZINC00361073

 MMsINC code: MMs02662499
Type: Neutral
Formula: C19H14N2S2
SMILES:   s1c(ccc1\C=N\c1ccc(cc1)-c1sc2c(n1)cccc2)C
InChI:   InChI=1/C19H14N2S2/c1-13-6-11-16(22-13)12-20-15-9-7-14(8-10-15)19-21-17-4-2-3-5-18(17)23-19/h2-12H,1H3/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -6.80045  SlogP: 6.08382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00913248  Sterimol/B1: 2.4361  Sterimol/B2: 3.39568  Sterimol/B3: 3.49171
  Sterimol/B4: 4.60014  Sterimol/L: 20.9919 
 
 Surface and Volume Properties
  Accessible surface: 605.096  Positive charged surface: 304.912  Negative charged surface: 300.184  Volume: 315.375
  Hydrophobic surface: 560.22  Hydrophilic surface: 44.876
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.