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ASINEX-ZINC04487677

 MMsINC code: MMs00341289
Type: Neutral
Formula: C19H21N3O4S
SMILES:   S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H21N3O4S/c1-13(23)22-15-3-6-17(7-4-15)27(24,25)21-10-9-14-12-20-19-8-5-16(26-2)11-18(14)19/h3-8,11-12,20-21H,9-10H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -3.60196  SlogP: 2.65587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982929  Sterimol/B1: 2.45144  Sterimol/B2: 4.25395  Sterimol/B3: 5.33917
  Sterimol/B4: 7.88614  Sterimol/L: 19.6215 
 
 Surface and Volume Properties
  Accessible surface: 658.111  Positive charged surface: 405.617  Negative charged surface: 247.726  Volume: 349.375
  Hydrophobic surface: 466.507  Hydrophilic surface: 191.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.