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NCID-ZINC00344345

 MMsINC code: MMs02214347
Type: Neutral
Formula: C14H10N4S
SMILES:   S(c1cc(C#N)c(N)cc1)c1cc(C#N)c(N)cc1
InChI:   InChI=1/C14H10N4S/c15-7-9-5-11(1-3-13(9)17)19-12-2-4-14(18)10(6-12)8-16/h1-6H,17-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.328 g/mol  logS: -4.37376  SlogP: 2.74557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107595  Sterimol/B1: 3.5567  Sterimol/B2: 3.80153  Sterimol/B3: 4.69507
  Sterimol/B4: 5.17396  Sterimol/L: 14.9159 
 
 Surface and Volume Properties
  Accessible surface: 488.121  Positive charged surface: 258.224  Negative charged surface: 229.896  Volume: 250.5
  Hydrophobic surface: 201  Hydrophilic surface: 287.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.