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ASINEX-ZINC06681637

 MMsINC code: MMs00445105
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   s1cc(S(=O)(=O)Nc2ccc(cc2)C(O)=O)cc1C(=O)NCC
InChI:   InChI=1/C14H14N2O5S2/c1-2-15-13(17)12-7-11(8-22-12)23(20,21)16-10-5-3-9(4-6-10)14(18)19/h3-8,16H,2H2,1H3,(H,15,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=32.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -3.29613  SlogP: 1.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856847  Sterimol/B1: 3.38501  Sterimol/B2: 4.04094  Sterimol/B3: 4.988
  Sterimol/B4: 7.40604  Sterimol/L: 13.995 
 
 Surface and Volume Properties
  Accessible surface: 562.409  Positive charged surface: 298.356  Negative charged surface: 264.052  Volume: 293.25
  Hydrophobic surface: 316.614  Hydrophilic surface: 245.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00445106
ASINEX-ZINC06681637