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ASINEX-ZINC06680852

 MMsINC code: MMs00444553
Type: Ionized
Formula: C17H17N2O6S2-
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C17H18N2O6S2/c1-11-2-3-12(17(21)22)8-14(11)18-16(20)15-9-13(10-26-15)27(23,24)19-4-6-25-7-5-19/h2-3,8-10H,4-7H2,1H3,(H,18,20)(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=55.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.463 g/mol  logS: -3.7569  SlogP: 0.69322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634108  Sterimol/B1: 2.39992  Sterimol/B2: 3.71942  Sterimol/B3: 5.26341
  Sterimol/B4: 8.25995  Sterimol/L: 16.6862 
 
 Surface and Volume Properties
  Accessible surface: 614.655  Positive charged surface: 315.581  Negative charged surface: 299.074  Volume: 341.875
  Hydrophobic surface: 412.322  Hydrophilic surface: 202.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00444552
ASINEX-ZINC06680852