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PUBCHEM-ZINC06460169

 MMsINC code: MMs03748133
Type: Neutral
Formula: C18H10N4O3S
SMILES:   S1C(c2occc2)C(=O)N2C(\C(=C/c3occc3)\C(=N)C2C#N)=C1C#N
InChI:   InChI=1/C18H10N4O3S/c19-8-12-15(21)11(7-10-3-1-5-24-10)16-14(9-20)26-17(18(23)22(12)16)13-4-2-6-25-13/h1-7,12,17,21H/b11-7-,21-15-/t12-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=468.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.369 g/mol  logS: -6.4248  SlogP: 3.32894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211092  Sterimol/B1: 2.68092  Sterimol/B2: 3.89522  Sterimol/B3: 5.13252
  Sterimol/B4: 7.89664  Sterimol/L: 12.4988 
 
 Surface and Volume Properties
  Accessible surface: 519.741  Positive charged surface: 246.564  Negative charged surface: 273.177  Volume: 308.125
  Hydrophobic surface: 300.512  Hydrophilic surface: 219.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.