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ENAMINE-ZINC02622820

 MMsINC code: MMs01256558
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S\1CC(=O)N(C(C(=O)Nc2cc3OCCOc3cc2)C)/C/1=C/C(OCC)=O
InChI:   InChI=1/C18H20N2O6S/c1-3-24-17(22)9-16-20(15(21)10-27-16)11(2)18(23)19-12-4-5-13-14(8-12)26-7-6-25-13/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,23)/b16-9-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=107.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -4.73379  SlogP: 1.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122741  Sterimol/B1: 2.22772  Sterimol/B2: 3.31179  Sterimol/B3: 5.95391
  Sterimol/B4: 8.49829  Sterimol/L: 18.0584 
 
 Surface and Volume Properties
  Accessible surface: 653.91  Positive charged surface: 438.484  Negative charged surface: 215.426  Volume: 346.375
  Hydrophobic surface: 462.177  Hydrophilic surface: 191.733
 
 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.