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MAYBRIDGE-ZINC01027219

 MMsINC code: MMs02148753
Type: Neutral
Formula: C17H21NO4S2
SMILES:   s1cc(C)c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c1C(OC)=O
InChI:   InChI=1/C17H21NO4S2/c1-11-10-23-15(16(19)22-5)14(11)18-24(20,21)13-8-6-12(7-9-13)17(2,3)4/h6-10,18H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.49 g/mol  logS: -5.41517  SlogP: 3.94142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200048  Sterimol/B1: 2.30039  Sterimol/B2: 4.17285  Sterimol/B3: 5.4286
  Sterimol/B4: 8.61746  Sterimol/L: 13.8181 
 
 Surface and Volume Properties
  Accessible surface: 557.491  Positive charged surface: 326.842  Negative charged surface: 230.649  Volume: 331.5
  Hydrophobic surface: 419.257  Hydrophilic surface: 138.234
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.