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ASINEX-ZINC06680840

 MMsINC code: MMs00444540
Type: Ionized
Formula: C17H17N2O6S2-
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H18N2O6S2/c1-18(14-5-3-2-4-13(14)17(21)22)16(20)15-10-12(11-26-15)27(23,24)19-6-8-25-9-7-19/h2-5,10-11H,6-9H2,1H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.463 g/mol  logS: -3.49044  SlogP: 0.4091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133306  Sterimol/B1: 2.12868  Sterimol/B2: 4.7129  Sterimol/B3: 5.29939
  Sterimol/B4: 7.27434  Sterimol/L: 15.1674 
 
 Surface and Volume Properties
  Accessible surface: 597.469  Positive charged surface: 346.5  Negative charged surface: 250.969  Volume: 344.375
  Hydrophobic surface: 422.272  Hydrophilic surface: 175.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00444539
ASINEX-ZINC06680840