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ENAMINE-ZINC04806993

 MMsINC code: MMs01552252
Type: Neutral
Formula: C19H22N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C19H22N2O3S/c1-13-6-2-3-9-15(13)20-18(22)12-21-16-10-4-7-14-8-5-11-17(19(14)16)25(21,23)24/h4-5,7-8,10-11,13,15H,2-3,6,9,12H2,1H3,(H,20,22)/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=77.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -5.20016  SlogP: 3.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769699  Sterimol/B1: 2.99098  Sterimol/B2: 3.72937  Sterimol/B3: 4.23737
  Sterimol/B4: 6.74189  Sterimol/L: 16.4339 
 
 Surface and Volume Properties
  Accessible surface: 591.899  Positive charged surface: 353.366  Negative charged surface: 226.9  Volume: 329.75
  Hydrophobic surface: 475.852  Hydrophilic surface: 116.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.