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PUBCHEM-ZINC05764804

 MMsINC code: MMs03378317
Type: Neutral
Formula: C21H26NO3S+
SMILES:   s1cccc1C(O)(C(OC1CC2CCC[N+](C1)(C2)C)=O)c1ccccc1
InChI:   InChI=1/C21H26NO3S/c1-22-11-5-7-16(14-22)13-18(15-22)25-20(23)21(24,19-10-6-12-26-19)17-8-3-2-4-9-17/h2-4,6,8-10,12,16,18,24H,5,7,11,13-15H2,1H3/q+1/t16-,18-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -3.88547  SlogP: 3.4676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13354  Sterimol/B1: 3.22928  Sterimol/B2: 4.48618  Sterimol/B3: 4.75256
  Sterimol/B4: 6.56927  Sterimol/L: 14.6641 
 
 Surface and Volume Properties
  Accessible surface: 617.635  Positive charged surface: 411.263  Negative charged surface: 206.372  Volume: 359.625
  Hydrophobic surface: 547.949  Hydrophilic surface: 69.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.