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PUBCHEM-ZINC06133155

 MMsINC code: MMs03553462
Type: Neutral
Formula: C17H14N4S
SMILES:   S=C1NN=C(N1\N=C\C=C/c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H14N4S/c22-17-20-19-16(15-11-5-2-6-12-15)21(17)18-13-7-10-14-8-3-1-4-9-14/h1-13H,(H,20,22)/b10-7-,18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -5.57543  SlogP: 3.2375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164216  Sterimol/B1: 2.33239  Sterimol/B2: 4.96272  Sterimol/B3: 5.43428
  Sterimol/B4: 6.39129  Sterimol/L: 14.8198 
 
 Surface and Volume Properties
  Accessible surface: 546.421  Positive charged surface: 263.641  Negative charged surface: 282.78  Volume: 293.5
  Hydrophobic surface: 403.671  Hydrophilic surface: 142.75
 
 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.