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PUBCHEM-ZINC01997799

MMsINC code: MMs02840394

Type: Ionized
Formula: C17H28NO2S+
SMILES:   S(CCC)c1cc(ccc1)C(OCCC[NH+](CC)CC)=O
InChI:   InChI=1/C17H27NO2S/c1-4-13-21-16-10-7-9-15(14-16)17(19)20-12-8-11-18(5-2)6-3/h7,9-10,14H,4-6,8,11-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.482 g/mol  logS: -4.04668  SlogP: 2.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391384  Sterimol/B1: 2.4818  Sterimol/B2: 4.13334  Sterimol/B3: 4.70525
  Sterimol/B4: 4.99912  Sterimol/L: 20.5881 
 
 Surface and Volume Properties
  Accessible surface: 656.417  Positive charged surface: 460.503  Negative charged surface: 195.914  Volume: 333.125
  Hydrophobic surface: 500.54  Hydrophilic surface: 155.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs02840393
PUBCHEM-ZINC01997799