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ASINEX-ZINC06680598

 MMsINC code: MMs00444372
Type: Neutral
Formula: C17H18N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C17H18N2O5S2/c1-11-4-5-12(17(21)22)8-14(11)18-16(20)15-9-13(10-25-15)26(23,24)19-6-2-3-7-19/h4-5,8-10H,2-3,6-7H2,1H3,(H,18,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=57.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -3.75735  SlogP: 2.79152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719098  Sterimol/B1: 2.04834  Sterimol/B2: 3.73077  Sterimol/B3: 5.14346
  Sterimol/B4: 8.04626  Sterimol/L: 17.2848 
 
 Surface and Volume Properties
  Accessible surface: 620.502  Positive charged surface: 342.997  Negative charged surface: 277.506  Volume: 334.25
  Hydrophobic surface: 433.906  Hydrophilic surface: 186.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00444373
ASINEX-ZINC06680598