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ENAMINE-ZINC03331822

 MMsINC code: MMs01377220
Type: Neutral
Formula: C13H9N3O4S
SMILES:   s1c2c(nc1COC(=O)C=1NC(=O)NC(=O)C=1)cccc2
InChI:   InChI=1/C13H9N3O4S/c17-10-5-8(15-13(19)16-10)12(18)20-6-11-14-7-3-1-2-4-9(7)21-11/h1-5H,6H2,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.298 g/mol  logS: -3.40485  SlogP: 1.3292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503259  Sterimol/B1: 3.03352  Sterimol/B2: 4.00737  Sterimol/B3: 4.79711
  Sterimol/B4: 5.07357  Sterimol/L: 16.698 
 
 Surface and Volume Properties
  Accessible surface: 515.124  Positive charged surface: 262.285  Negative charged surface: 252.838  Volume: 247.25
  Hydrophobic surface: 290.792  Hydrophilic surface: 224.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.