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PUBCHEM-ZINC01183450

 MMsINC code: MMs02784349
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H22N2O4S2/c1-12-10-13(2)17(14(3)11-12)25(22,23)19-9-8-15-4-6-16(7-5-15)24(18,20)21/h4-7,10-11,19H,8-9H2,1-3H3,(H2,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -4.0737  SlogP: 1.78023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107561  Sterimol/B1: 2.0999  Sterimol/B2: 3.30844  Sterimol/B3: 5.23432
  Sterimol/B4: 8.14529  Sterimol/L: 16.6236 
 
 Surface and Volume Properties
  Accessible surface: 621.277  Positive charged surface: 337.411  Negative charged surface: 283.865  Volume: 337.375
  Hydrophobic surface: 425.871  Hydrophilic surface: 195.406
 
 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


MMs02784350
PUBCHEM-ZINC01183450