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CHEMDIV-ZINC02502458

 MMsINC code: MMs00882737
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S(CCCC)c1nc(cc(OC2=NN(C)C(=O)C=C2)n1)C
InChI:   InChI=1/C14H18N4O2S/c1-4-5-8-21-14-15-10(2)9-12(16-14)20-11-6-7-13(19)18(3)17-11/h6-7,9H,4-5,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -4.85382  SlogP: 2.39772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922926  Sterimol/B1: 2.85402  Sterimol/B2: 3.1374  Sterimol/B3: 4.33299
  Sterimol/B4: 8.54983  Sterimol/L: 14.5892 
 
 Surface and Volume Properties
  Accessible surface: 544.498  Positive charged surface: 344.99  Negative charged surface: 199.508  Volume: 288.125
  Hydrophobic surface: 387.652  Hydrophilic surface: 156.846
 
 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.