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ENAMINE-ZINC02620619

 MMsINC code: MMs01255109
Type: Neutral
Formula: C19H16N2O4S
SMILES:   S(C(C(=O)c1ccc(cc1)C)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H16N2O4S/c1-11-3-5-13(6-4-11)17(22)12(2)26-19-21-20-18(25-19)14-7-8-15-16(9-14)24-10-23-15/h3-9,12H,10H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=89.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -7.83053  SlogP: 4.13722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208079  Sterimol/B1: 2.43962  Sterimol/B2: 2.5486  Sterimol/B3: 4.45647
  Sterimol/B4: 6.22962  Sterimol/L: 21.0144 
 
 Surface and Volume Properties
  Accessible surface: 619.496  Positive charged surface: 337.485  Negative charged surface: 282.011  Volume: 329.25
  Hydrophobic surface: 421.229  Hydrophilic surface: 198.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.