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ENAMINE-ZINC03406073

 MMsINC code: MMs01422853
Type: Neutral
Formula: C16H16N4O4S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1N)-c1ccc(OC)cc1
InChI:   InChI=1/C16H16N4O4S/c1-22-11-5-3-10(4-6-11)14-18-19-16(20(14)17)25-9-12-7-8-13(24-12)15(21)23-2/h3-8H,9,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.394 g/mol  logS: -6.37661  SlogP: 2.6058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326911  Sterimol/B1: 3.05636  Sterimol/B2: 3.27984  Sterimol/B3: 3.64663
  Sterimol/B4: 5.42782  Sterimol/L: 21.5291 
 
 Surface and Volume Properties
  Accessible surface: 633.7  Positive charged surface: 409.139  Negative charged surface: 224.561  Volume: 320
  Hydrophobic surface: 436.631  Hydrophilic surface: 197.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.