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PUBCHEM-ZINC01228840

 MMsINC code: MMs02790566
Type: Ionized
Formula: C17H21N2O4S2-
SMILES:   S(=O)(=O)(NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H21N2O4S2/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,(H-,18,20,21)/q-1

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Potential Energy
Epot(MMFF94)=33.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -5.26134  SlogP: 2.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700657  Sterimol/B1: 3.05293  Sterimol/B2: 4.02991  Sterimol/B3: 4.65082
  Sterimol/B4: 6.07938  Sterimol/L: 17.8367 
 
 Surface and Volume Properties
  Accessible surface: 618.891  Positive charged surface: 310.151  Negative charged surface: 308.739  Volume: 340.75
  Hydrophobic surface: 384.054  Hydrophilic surface: 234.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02790565
PUBCHEM-ZINC01228840