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ENAMINE-ZINC04501060

 MMsINC code: MMs01543527
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1CNC(=O)CSc1nncn1-c1ccccc1C
InChI:   InChI=1/C16H16N4OS2/c1-12-5-2-3-7-14(12)20-11-18-19-16(20)23-10-15(21)17-9-13-6-4-8-22-13/h2-8,11H,9-10H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.232  SlogP: 3.31212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583031  Sterimol/B1: 2.24583  Sterimol/B2: 3.23563  Sterimol/B3: 5.73261
  Sterimol/B4: 6.02141  Sterimol/L: 18.2696 
 
 Surface and Volume Properties
  Accessible surface: 605.316  Positive charged surface: 321.107  Negative charged surface: 284.209  Volume: 314.75
  Hydrophobic surface: 485.779  Hydrophilic surface: 119.537
 
 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.