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ENAMINE-ZINC03306833

 MMsINC code: MMs01361624
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   S(=O)(=O)(NCc1ccc(S(=O)(=O)N)cc1)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C17H22N2O4S2/c1-11-9-12(2)14(4)17(13(11)3)25(22,23)19-10-15-5-7-16(8-6-15)24(18,20)21/h5-9,19H,10H2,1-4H3,(H2,18,20,21)

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Potential Energy
Epot(MMFF94)=62.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -4.48615  SlogP: 2.31258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111548  Sterimol/B1: 2.21827  Sterimol/B2: 2.51597  Sterimol/B3: 6.2242
  Sterimol/B4: 7.16487  Sterimol/L: 16.5408 
 
 Surface and Volume Properties
  Accessible surface: 605.857  Positive charged surface: 321.182  Negative charged surface: 284.675  Volume: 336.625
  Hydrophobic surface: 407.984  Hydrophilic surface: 197.873
 
 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


MMs01361625
ENAMINE-ZINC03306833