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CHEMSTAR-ZINC04543603

 MMsINC code: MMs01115796
Type: Neutral
Formula: C24H22N2O3S
SMILES:   S\1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N(CCOCC)/C/1=N/c1ccccc1
InChI:   InChI=1/C24H22N2O3S/c1-2-28-16-15-26-23(27)22(30-24(26)25-19-11-7-4-8-12-19)17-20-13-14-21(29-20)18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3/b22-17+,25-24-

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Potential Energy
Epot(MMFF94)=85.5639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -7.5199  SlogP: 5.5871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922989  Sterimol/B1: 2.29045  Sterimol/B2: 2.72557  Sterimol/B3: 6.37451
  Sterimol/B4: 8.53329  Sterimol/L: 18.8896 
 
 Surface and Volume Properties
  Accessible surface: 707.142  Positive charged surface: 436.306  Negative charged surface: 270.836  Volume: 400.5
  Hydrophobic surface: 639.962  Hydrophilic surface: 67.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.