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CHEMSTAR-ZINC04545626

 MMsINC code: MMs01117036
Type: Neutral
Formula: C24H22N2O3S
SMILES:   S(=O)(=O)(N\N=C/c1c2c(ccc1OCCC)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H22N2O3S/c1-2-15-29-24-14-12-19-8-5-6-10-22(19)23(24)17-25-26-30(27,28)21-13-11-18-7-3-4-9-20(18)16-21/h3-14,16-17,26H,2,15H2,1H3/b25-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -7.84776  SlogP: 5.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623833  Sterimol/B1: 2.85738  Sterimol/B2: 3.34407  Sterimol/B3: 5.29364
  Sterimol/B4: 8.64502  Sterimol/L: 18.6119 
 
 Surface and Volume Properties
  Accessible surface: 675.534  Positive charged surface: 376.543  Negative charged surface: 282.006  Volume: 392.875
  Hydrophobic surface: 554.624  Hydrophilic surface: 120.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.