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PUBCHEM-ZINC01463174

 MMsINC code: MMs02809439
Type: Neutral
Formula: C14H14N4S2
SMILES:   S1c2c(N(CNc3nc(cc(n3)C)C)C1=S)cccc2
InChI:   InChI=1/C14H14N4S2/c1-9-7-10(2)17-13(16-9)15-8-18-11-5-3-4-6-12(11)20-14(18)19/h3-7H,8H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.426 g/mol  logS: -5.01105  SlogP: 3.36004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848243  Sterimol/B1: 2.57508  Sterimol/B2: 3.52135  Sterimol/B3: 4.02953
  Sterimol/B4: 7.12639  Sterimol/L: 14.2543 
 
 Surface and Volume Properties
  Accessible surface: 507.737  Positive charged surface: 287.85  Negative charged surface: 219.887  Volume: 275.625
  Hydrophobic surface: 372.363  Hydrophilic surface: 135.374
 
 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.