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CHEMDIV-ZINC02503800

 MMsINC code: MMs00883122
Type: Neutral
Formula: C22H23NO6S2
SMILES:   S(=O)(=O)(c1cc(NS(=O)(=O)c2ccccc2)cc(C(C)C)c1O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO6S2/c1-15(2)20-13-16(23-31(27,28)19-7-5-4-6-8-19)14-21(22(20)24)30(25,26)18-11-9-17(29-3)10-12-18/h4-15,23-24H,1-3H3

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Potential Energy
Epot(MMFF94)=87.8894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.559 g/mol  logS: -5.89061  SlogP: 4.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282385  Sterimol/B1: 2.3238  Sterimol/B2: 3.71151  Sterimol/B3: 7.85204
  Sterimol/B4: 8.18623  Sterimol/L: 14.0938 
 
 Surface and Volume Properties
  Accessible surface: 668.06  Positive charged surface: 378.848  Negative charged surface: 289.212  Volume: 406.875
  Hydrophobic surface: 464.033  Hydrophilic surface: 204.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.