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VITASM-ZINC04694885

 MMsINC code: MMs03957528
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)=69.8202 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: 0.104692  Sterimol/B1: 2.43608  Sterimol/B2: 5.71764  Sterimol/B3: 6.63888
  Sterimol/B4: 7.30886  Sterimol/L: 17.0264 
 
 Surface and Volume Properties
  Accessible surface: 687.044  Positive charged surface: 421.142  Negative charged surface: 265.902  Volume: 402.625
  Hydrophobic surface: 610.105  Hydrophilic surface: 76.939
 
 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.