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NCID-ZINC05542866

 MMsINC code: MMs02472826
Type: Neutral
Formula: C16H17N3S2
SMILES:   S(\C(=N\c1ccccc1)\N/C(/SC)=N\c1ccccc1)C
InChI:   InChI=1/C16H17N3S2/c1-20-15(17-13-9-5-3-6-10-13)19-16(21-2)18-14-11-7-4-8-12-14/h3-12H,1-2H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.465 g/mol  logS: -6.08336  SlogP: 4.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103903  Sterimol/B1: 2.19586  Sterimol/B2: 3.42647  Sterimol/B3: 4.60376
  Sterimol/B4: 7.89  Sterimol/L: 15.6347 
 
 Surface and Volume Properties
  Accessible surface: 540.005  Positive charged surface: 290.455  Negative charged surface: 249.55  Volume: 306.125
  Hydrophobic surface: 449.949  Hydrophilic surface: 90.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.