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ENAMINE-ZINC06939875

 MMsINC code: MMs01714657
Type: Neutral
Formula: C17H22N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCOC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H22N2O4S/c1-19(13-17(20)18-10-5-11-23-2)24(21,22)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -3.6933  SlogP: 1.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248746  Sterimol/B1: 2.23957  Sterimol/B2: 2.41179  Sterimol/B3: 4.59126
  Sterimol/B4: 7.13233  Sterimol/L: 20.9494 
 
 Surface and Volume Properties
  Accessible surface: 627.972  Positive charged surface: 421.951  Negative charged surface: 195.064  Volume: 329.25
  Hydrophobic surface: 522.502  Hydrophilic surface: 105.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.