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PUBCHEM-ZINC00538469

 MMsINC code: MMs02700734
Type: Neutral
Formula: C19H22NO4S2+
SMILES:   s1cccc1C(O)(C(OC1CC2[N+](C(C1)C1OC12)(C)C)=O)c1sccc1
InChI:   InChI=1/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.52 g/mol  logS: -3.70552  SlogP: 2.6572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126938  Sterimol/B1: 2.73832  Sterimol/B2: 3.31943  Sterimol/B3: 4.63908
  Sterimol/B4: 7.1707  Sterimol/L: 14.9721 
 
 Surface and Volume Properties
  Accessible surface: 560.085  Positive charged surface: 329.726  Negative charged surface: 230.359  Volume: 346.25
  Hydrophobic surface: 470.426  Hydrophilic surface: 89.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.