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ASINEX-ZINC00042059

 MMsINC code: MMs00062952
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1)C)c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-5-7-11(19-3)8-6-10/h5-8,13H,4H2,1-3H3,(H2,16,17,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -4.11179  SlogP: 2.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200099  Sterimol/B1: 2.47437  Sterimol/B2: 3.52978  Sterimol/B3: 4.44352
  Sterimol/B4: 10.8289  Sterimol/L: 13.4783 
 
 Surface and Volume Properties
  Accessible surface: 526.676  Positive charged surface: 334.533  Negative charged surface: 192.143  Volume: 286.125
  Hydrophobic surface: 356.359  Hydrophilic surface: 170.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.