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IBS-ZINC02196981

 MMsINC code: MMs01799162
Type: Neutral
Formula: C24H21NO6S
SMILES:   S(=O)(=O)(NC(C(O)c1ccccc1)C(OCC)=O)c1cc2c(-c3c(cccc3)C2=O)cc
1
InChI:   InChI=1/C24H21NO6S/c1-2-31-24(28)21(22(26)15-8-4-3-5-9-15)25-32(29,30)16-12-13-18-17-10-6-7-11-19(17)23(27)20(18)14-16/h3-14,21-22,25-26H,2H2,1H3/t21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=121.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.499 g/mol  logS: -6.37729  SlogP: 2.9371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12847  Sterimol/B1: 2.1888  Sterimol/B2: 2.80758  Sterimol/B3: 5.74811
  Sterimol/B4: 9.74235  Sterimol/L: 16.2502 
 
 Surface and Volume Properties
  Accessible surface: 649.406  Positive charged surface: 332.706  Negative charged surface: 308.747  Volume: 401.125
  Hydrophobic surface: 465.108  Hydrophilic surface: 184.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.