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COMGENEX-ZINC04156910

 MMsINC code: MMs01129624
Type: Neutral
Formula: C18H25N2O3S+
SMILES:   S(CCCC(OCC)=O)c1[nH+]cc(n1CCc1ccccc1)CO
InChI:   InChI=1/C18H24N2O3S/c1-2-23-17(22)9-6-12-24-18-19-13-16(14-21)20(18)11-10-15-7-4-3-5-8-15/h3-5,7-8,13,21H,2,6,9-12,14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -4.05424  SlogP: 3.00537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621483  Sterimol/B1: 2.3811  Sterimol/B2: 5.39559  Sterimol/B3: 6.35871
  Sterimol/B4: 7.09646  Sterimol/L: 17.6986 
 
 Surface and Volume Properties
  Accessible surface: 667.999  Positive charged surface: 474.347  Negative charged surface: 193.652  Volume: 349
  Hydrophobic surface: 466.731  Hydrophilic surface: 201.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01129625
COMGENEX-ZINC04156910