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ASINEX-ZINC00811627

 MMsINC code: MMs00175592
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -3.97236  SlogP: 2.75891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180277  Sterimol/B1: 2.47839  Sterimol/B2: 3.09319  Sterimol/B3: 6.64477
  Sterimol/B4: 6.76955  Sterimol/L: 14.804 
 
 Surface and Volume Properties
  Accessible surface: 580  Positive charged surface: 335.636  Negative charged surface: 241.496  Volume: 341.75
  Hydrophobic surface: 425.385  Hydrophilic surface: 154.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00175593
ASINEX-ZINC00811627