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MAYBRIDGE-ZINC04336832

MMsINC code: MMs02168951

Type: Ionized
Formula: C19H22N3O2S+
SMILES:   S(=O)(=O)(NC1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)C#N
InChI:   InChI=1/C19H21N3O2S/c20-14-16-6-8-19(9-7-16)25(23,24)21-18-10-12-22(13-11-18)15-17-4-2-1-3-5-17/h1-9,18,21H,10-13,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -3.76757  SlogP: 1.35048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878954  Sterimol/B1: 3.64275  Sterimol/B2: 3.78294  Sterimol/B3: 4.87267
  Sterimol/B4: 5.45652  Sterimol/L: 18.7824 
 
 Surface and Volume Properties
  Accessible surface: 621.588  Positive charged surface: 369.899  Negative charged surface: 251.689  Volume: 345.5
  Hydrophobic surface: 444.425  Hydrophilic surface: 177.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02168950
MAYBRIDGE-ZINC04336832