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ENAMINE-ZINC03389327

 MMsINC code: MMs01412671
Type: Neutral
Formula: C19H21NO5S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)c2cc3c(cc2)cccc3)CC)CC1
InChI:   InChI=1/C19H21NO5S/c1-2-20(17-9-10-26(23,24)13-17)18(21)12-25-19(22)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,17H,2,9-10,12-13H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.445 g/mol  logS: -4.50006  SlogP: 2.0322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341093  Sterimol/B1: 2.52931  Sterimol/B2: 2.55668  Sterimol/B3: 4.58763
  Sterimol/B4: 8.40686  Sterimol/L: 18.2365 
 
 Surface and Volume Properties
  Accessible surface: 616.779  Positive charged surface: 335.175  Negative charged surface: 271.247  Volume: 341.25
  Hydrophobic surface: 468.277  Hydrophilic surface: 148.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.