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ENAMINE-ZINC04836086

 MMsINC code: MMs01555806
Type: Neutral
Formula: C19H18N2O4S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OC(C#N)C)=O
InChI:   InChI=1/C19H18N2O4S/c1-13-10-15-6-3-4-9-18(15)21(13)26(23,24)17-8-5-7-16(11-17)19(22)25-14(2)12-20/h3-9,11,13-14H,10H2,1-2H3/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=78.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -4.71969  SlogP: 2.89535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963698  Sterimol/B1: 2.56178  Sterimol/B2: 4.18994  Sterimol/B3: 4.49448
  Sterimol/B4: 7.33046  Sterimol/L: 17.5049 
 
 Surface and Volume Properties
  Accessible surface: 600.937  Positive charged surface: 321.448  Negative charged surface: 279.489  Volume: 335.5
  Hydrophobic surface: 406.716  Hydrophilic surface: 194.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.