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ENAMINE-ZINC05966059

 MMsINC code: MMs01648997
Type: Neutral
Formula: C17H22N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)CN(CC)C(=O)\C=C\c2ccccc2)CC1
InChI:   InChI=1/C17H22N2O4S/c1-2-19(17(21)9-8-14-6-4-3-5-7-14)12-16(20)18-15-10-11-24(22,23)13-15/h3-9,15H,2,10-13H2,1H3,(H,18,20)/b9-8+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=62.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -2.8924  SlogP: 0.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633272  Sterimol/B1: 2.22968  Sterimol/B2: 3.38283  Sterimol/B3: 4.86585
  Sterimol/B4: 7.52732  Sterimol/L: 18.9005 
 
 Surface and Volume Properties
  Accessible surface: 618.737  Positive charged surface: 352.161  Negative charged surface: 266.576  Volume: 326.375
  Hydrophobic surface: 453.602  Hydrophilic surface: 165.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.