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ENAMINE-ZINC03457276

 MMsINC code: MMs01454814
Type: Neutral
Formula: C14H16N4O3S
SMILES:   S(CC(=O)NC(=O)NCCOC)c1ncnc2c1cccc2
InChI:   InChI=1/C14H16N4O3S/c1-21-7-6-15-14(20)18-12(19)8-22-13-10-4-2-3-5-11(10)16-9-17-13/h2-5,9H,6-8H2,1H3,(H2,15,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.373 g/mol  logS: -4.01082  SlogP: 1.1941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00971188  Sterimol/B1: 2.37566  Sterimol/B2: 3.48445  Sterimol/B3: 3.71326
  Sterimol/B4: 5.45668  Sterimol/L: 20.1981 
 
 Surface and Volume Properties
  Accessible surface: 582.687  Positive charged surface: 411.778  Negative charged surface: 165.269  Volume: 286.75
  Hydrophobic surface: 380.511  Hydrophilic surface: 202.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.