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ASINEX-ZINC04343621

MMsINC code: MMs00326362

Type: Neutral
Formula: C19H18N2O6S
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)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.427 g/mol  logS: -3.58757  SlogP: 1.91327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921578  Sterimol/B1: 2.62341  Sterimol/B2: 3.54004  Sterimol/B3: 4.03834
  Sterimol/B4: 6.64303  Sterimol/L: 16.9875 
 
 Surface and Volume Properties
  Accessible surface: 603.874  Positive charged surface: 369.619  Negative charged surface: 231.459  Volume: 343.375
  Hydrophobic surface: 415.402  Hydrophilic surface: 188.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00326363
ASINEX-ZINC04343621