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ASINEX-ZINC03019214

 MMsINC code: MMs00283690
Type: Neutral
Formula: C14H18N4S2
SMILES:   S(CCSc1nc(cc(n1)C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H18N4S2/c1-9-7-10(2)16-13(15-9)19-5-6-20-14-17-11(3)8-12(4)18-14/h7-8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.458 g/mol  logS: -5.48478  SlogP: 3.38468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00995384  Sterimol/B1: 1.969  Sterimol/B2: 2.5122  Sterimol/B3: 2.51387
  Sterimol/B4: 7.36173  Sterimol/L: 18.2603 
 
 Surface and Volume Properties
  Accessible surface: 595.458  Positive charged surface: 370.313  Negative charged surface: 225.144  Volume: 295.125
  Hydrophobic surface: 473.306  Hydrophilic surface: 122.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.