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ASINEX-ZINC00297106

 MMsINC code: MMs00112482
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc(O)ccc1
InChI:   InChI=1/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.69946  SlogP: 1.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171216  Sterimol/B1: 2.802  Sterimol/B2: 3.21127  Sterimol/B3: 4.15006
  Sterimol/B4: 7.20345  Sterimol/L: 12.538 
 
 Surface and Volume Properties
  Accessible surface: 491.953  Positive charged surface: 277.721  Negative charged surface: 214.232  Volume: 268.25
  Hydrophobic surface: 291.923  Hydrophilic surface: 200.03
 
 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.