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PUBCHEM-ZINC06640263

 MMsINC code: MMs03833034
Type: Neutral
Formula: C17H13N3O2S2
SMILES:   s1c(C(=C(C#N)C#N)c2ccccc2)c(N)c(C(OC)=O)c1SC
InChI:   InChI=1/C17H13N3O2S2/c1-22-16(21)13-14(20)15(24-17(13)23-2)12(11(8-18)9-19)10-6-4-3-5-7-10/h3-7H,20H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -5.64802  SlogP: 3.50516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204585  Sterimol/B1: 2.17179  Sterimol/B2: 4.78464  Sterimol/B3: 4.81808
  Sterimol/B4: 8.43828  Sterimol/L: 13.084 
 
 Surface and Volume Properties
  Accessible surface: 586.321  Positive charged surface: 309.202  Negative charged surface: 277.119  Volume: 319.125
  Hydrophobic surface: 352.925  Hydrophilic surface: 233.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.