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ASINEX-ZINC06680571

 MMsINC code: MMs00444354
Type: Ionized
Formula: C16H15N2O5S2-
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H16N2O5S2/c19-15(17-12-5-3-11(4-6-12)16(20)21)14-9-13(10-24-14)25(22,23)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,17,19)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=30.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -3.85733  SlogP: 1.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632614  Sterimol/B1: 3.05703  Sterimol/B2: 4.23522  Sterimol/B3: 4.62919
  Sterimol/B4: 5.75282  Sterimol/L: 18.2249 
 
 Surface and Volume Properties
  Accessible surface: 588.635  Positive charged surface: 282.542  Negative charged surface: 306.093  Volume: 317.375
  Hydrophobic surface: 390.666  Hydrophilic surface: 197.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00444353
ASINEX-ZINC06680571