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ENAMINE-ZINC05206410

 MMsINC code: MMs01596116
Type: Neutral
Formula: C18H22N2O6S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)/C(/NC(=O)C)=C\c2ccccc2)C)CC1
InChI:   InChI=1/C18H22N2O6S/c1-13(21)19-16(10-14-6-4-3-5-7-14)18(23)26-11-17(22)20(2)15-8-9-27(24,25)12-15/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,19,21)/b16-10-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.448 g/mol  logS: -3.04627  SlogP: 0.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334835  Sterimol/B1: 2.09195  Sterimol/B2: 3.21365  Sterimol/B3: 3.91661
  Sterimol/B4: 7.24483  Sterimol/L: 19.8361 
 
 Surface and Volume Properties
  Accessible surface: 644.977  Positive charged surface: 368.613  Negative charged surface: 276.364  Volume: 352.125
  Hydrophobic surface: 469.236  Hydrophilic surface: 175.741
 
 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.