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ENAMINE-ZINC03526840

 MMsINC code: MMs01491987
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(N\N=C\c1ccc(cc1)C(OC)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C17H18N2O5S/c1-3-24-15-8-10-16(11-9-15)25(21,22)19-18-12-13-4-6-14(7-5-13)17(20)23-2/h4-12,19H,3H2,1-2H3/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.27196  SlogP: 2.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570441  Sterimol/B1: 2.40192  Sterimol/B2: 2.54401  Sterimol/B3: 4.96887
  Sterimol/B4: 10.2618  Sterimol/L: 16.3793 
 
 Surface and Volume Properties
  Accessible surface: 631.036  Positive charged surface: 389.55  Negative charged surface: 241.486  Volume: 325.875
  Hydrophobic surface: 450.53  Hydrophilic surface: 180.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.