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ASINEX-ZINC06680857

 MMsINC code: MMs00444558
Type: Neutral
Formula: C17H18N2O6S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H18N2O6S2/c20-16(18-10-12-1-3-13(4-2-12)17(21)22)15-9-14(11-26-15)27(23,24)19-5-7-25-8-6-19/h1-4,9,11H,5-8,10H2,(H,18,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=53.8223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.471 g/mol  logS: -3.28002  SlogP: 1.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517736  Sterimol/B1: 2.57102  Sterimol/B2: 3.84944  Sterimol/B3: 4.27472
  Sterimol/B4: 5.62637  Sterimol/L: 19.8837 
 
 Surface and Volume Properties
  Accessible surface: 637.046  Positive charged surface: 363.843  Negative charged surface: 273.203  Volume: 344.875
  Hydrophobic surface: 424.39  Hydrophilic surface: 212.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00444559
ASINEX-ZINC06680857