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ENAMINE-ZINC06839739

 MMsINC code: MMs01702302
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(C(OCC(=O)NC(C)c2cc3OCOc3cc2)=O)c(nc1C)C
InChI:   InChI=1/C17H18N2O5S/c1-9(12-4-5-13-14(6-12)24-8-23-13)19-15(20)7-22-17(21)16-10(2)18-11(3)25-16/h4-6,9H,7-8H2,1-3H3,(H,19,20)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -3.31762  SlogP: 2.61834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401573  Sterimol/B1: 1.969  Sterimol/B2: 3.65069  Sterimol/B3: 4.36019
  Sterimol/B4: 7.06393  Sterimol/L: 20.082 
 
 Surface and Volume Properties
  Accessible surface: 634.322  Positive charged surface: 395.582  Negative charged surface: 238.74  Volume: 323.875
  Hydrophobic surface: 474.85  Hydrophilic surface: 159.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.