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ASINEX-ZINC06681636

 MMsINC code: MMs00445104
Type: Ionized
Formula: C14H13N2O5S2-
SMILES:   s1cc(S(=O)(=O)Nc2cc(ccc2)C(=O)[O-])cc1C(=O)NCC
InChI:   InChI=1/C14H14N2O5S2/c1-2-15-13(17)12-7-11(8-22-12)23(20,21)16-10-5-3-4-9(6-10)14(18)19/h3-8,16H,2H2,1H3,(H,15,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=15.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -3.55658  SlogP: 0.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663618  Sterimol/B1: 2.81085  Sterimol/B2: 4.16283  Sterimol/B3: 4.57931
  Sterimol/B4: 6.94822  Sterimol/L: 16.0432 
 
 Surface and Volume Properties
  Accessible surface: 554.519  Positive charged surface: 259.959  Negative charged surface: 294.56  Volume: 294.5
  Hydrophobic surface: 312.817  Hydrophilic surface: 241.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00445103
ASINEX-ZINC06681636