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ASINEX-ZINC00811626

 MMsINC code: MMs00175590
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H20N2O4S/c1-12-7-8-15(9-13(12)2)26(24,25)21-18(19(22)23)10-14-11-20-17-6-4-3-5-16(14)17/h3-9,11,18,20-21H,10H2,1-2H3,(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.28581  SlogP: 2.75891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391947  Sterimol/B1: 3.72251  Sterimol/B2: 4.15873  Sterimol/B3: 4.56084
  Sterimol/B4: 5.90966  Sterimol/L: 12.5325 
 
 Surface and Volume Properties
  Accessible surface: 534.267  Positive charged surface: 315.427  Negative charged surface: 215.798  Volume: 335.5
  Hydrophobic surface: 344.729  Hydrophilic surface: 189.538
 
 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


MMs00175591
ASINEX-ZINC00811626