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PUBCHEM-ZINC01000860

 MMsINC code: MMs02753561
Type: Neutral
Formula: C22H22N2O5S2
SMILES:   s1c(C)c(-c2ccc(cc2)C)c(C(OC)=O)c1NS(=O)(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H22N2O5S2/c1-13-5-7-16(8-6-13)19-14(2)30-21(20(19)22(26)29-4)24-31(27,28)18-11-9-17(10-12-18)23-15(3)25/h5-12,24H,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=98.3689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.559 g/mol  logS: -6.8166  SlogP: 4.57774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132634  Sterimol/B1: 2.94077  Sterimol/B2: 3.18005  Sterimol/B3: 6.5966
  Sterimol/B4: 7.48511  Sterimol/L: 19.3428 
 
 Surface and Volume Properties
  Accessible surface: 718.058  Positive charged surface: 414.803  Negative charged surface: 303.255  Volume: 405.875
  Hydrophobic surface: 560.174  Hydrophilic surface: 157.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.