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ASINEX-ZINC04343621

 MMsINC code: MMs00326363
Type: Ionized
Formula: C19H17N2O6S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc2OCCOc2cc1
InChI:   InChI=1/C19H18N2O6S/c22-19(23)16(9-12-11-20-15-4-2-1-3-14(12)15)21-28(24,25)13-5-6-17-18(10-13)27-8-7-26-17/h1-6,10-11,16,20-21H,7-9H2,(H,22,23)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.419 g/mol  logS: -3.84802  SlogP: 0.57857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1214  Sterimol/B1: 2.96566  Sterimol/B2: 3.01791  Sterimol/B3: 5.9055
  Sterimol/B4: 6.23515  Sterimol/L: 16.7723 
 
 Surface and Volume Properties
  Accessible surface: 598.469  Positive charged surface: 343.675  Negative charged surface: 251.723  Volume: 342.25
  Hydrophobic surface: 409.678  Hydrophilic surface: 188.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00326362
ASINEX-ZINC04343621