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ASINEX-ZINC00196856

 MMsINC code: MMs00090329
Type: Neutral
Formula: C13H14N2O3S
SMILES:   S=C1NC(C(C(OC)=O)=C(N1)C)c1ccc(O)cc1
InChI:   InChI=1/C13H14N2O3S/c1-7-10(12(17)18-2)11(15-13(19)14-7)8-3-5-9(16)6-4-8/h3-6,11,16H,1-2H3,(H2,14,15,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -3.37225  SlogP: 1.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182676  Sterimol/B1: 2.5168  Sterimol/B2: 4.65954  Sterimol/B3: 5.09843
  Sterimol/B4: 6.88941  Sterimol/L: 12.4289 
 
 Surface and Volume Properties
  Accessible surface: 478.47  Positive charged surface: 290.652  Negative charged surface: 187.819  Volume: 248.75
  Hydrophobic surface: 288.987  Hydrophilic surface: 189.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.