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ENAMINE-ZINC06114812

 MMsINC code: MMs01658372
Type: Neutral
Formula: C20H22N2O5S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)N1CC(OC(C1)C)C)=O
InChI:   InChI=1/C20H22N2O5S/c1-13-10-22(11-14(2)27-13)18(23)12-26-20(25)15-5-3-6-16(9-15)21-19(24)17-7-4-8-28-17/h3-9,13-14H,10-12H2,1-2H3,(H,21,24)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=103.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.55575  SlogP: 2.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247782  Sterimol/B1: 2.22412  Sterimol/B2: 4.92707  Sterimol/B3: 5.11354
  Sterimol/B4: 6.04233  Sterimol/L: 20.6623 
 
 Surface and Volume Properties
  Accessible surface: 680.624  Positive charged surface: 396.969  Negative charged surface: 283.655  Volume: 366.875
  Hydrophobic surface: 518.78  Hydrophilic surface: 161.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.