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MAYBRIDGE-ZINC01029091

 MMsINC code: MMs02149129
Type: Neutral
Formula: C22H22FNO4S2
SMILES:   s1c(cc(NS(=O)(=O)c2ccccc2F)c1C(OC)=O)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H22FNO4S2/c1-22(2,3)15-11-9-14(10-12-15)18-13-17(20(29-18)21(25)28-4)24-30(26,27)19-8-6-5-7-16(19)23/h5-13,24H,1-4H3

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Potential Energy
Epot(MMFF94)=87.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.551 g/mol  logS: -7.94486  SlogP: 5.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974474  Sterimol/B1: 2.96657  Sterimol/B2: 5.14914  Sterimol/B3: 6.14356
  Sterimol/B4: 6.99861  Sterimol/L: 16.1015 
 
 Surface and Volume Properties
  Accessible surface: 682.144  Positive charged surface: 382.39  Negative charged surface: 299.754  Volume: 393.5
  Hydrophobic surface: 523.832  Hydrophilic surface: 158.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.