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PUBCHEM-ZINC01228840

 MMsINC code: MMs02790565
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   S(=O)(=O)(NCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H22N2O4S2/c1-17(2,3)14-6-10-16(11-7-14)25(22,23)19-12-13-4-8-15(9-5-13)24(18,20)21/h4-11,19H,12H2,1-3H3,(H2,18,20,21)

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Potential Energy
Epot(MMFF94)=23.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -5.23695  SlogP: 2.3764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641744  Sterimol/B1: 3.34932  Sterimol/B2: 4.07134  Sterimol/B3: 4.12945
  Sterimol/B4: 5.48274  Sterimol/L: 18.399 
 
 Surface and Volume Properties
  Accessible surface: 627.62  Positive charged surface: 334.907  Negative charged surface: 292.714  Volume: 338.75
  Hydrophobic surface: 356.802  Hydrophilic surface: 270.818
 
 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: 1
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Ions/Tautomers related molecules


MMs02790566
PUBCHEM-ZINC01228840