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ASINEX-ZINC00342723

 MMsINC code: MMs00121349
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1)C)c1ccccc1O
InChI:   InChI=1/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-6-4-5-7-10(9)17/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9745 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: 0.182004  Sterimol/B1: 3.10574  Sterimol/B2: 3.32463  Sterimol/B3: 4.06422
  Sterimol/B4: 6.51734  Sterimol/L: 12.9139 
 
 Surface and Volume Properties
  Accessible surface: 484.753  Positive charged surface: 287.079  Negative charged surface: 197.673  Volume: 265.625
  Hydrophobic surface: 305.879  Hydrophilic surface: 178.874
 
 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.