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PUBCHEM-ZINC05764777

 MMsINC code: MMs03378299
Type: Neutral
Formula: C20H30NO6S+
SMILES:   S(O)(=O)(=O)CCC[N+]1(C2CC(OC(=O)C(CO)c3ccccc3)CC1CC2)C
InChI:   InChI=1/C20H29NO6S/c1-21(10-5-11-28(24,25)26)16-8-9-17(21)13-18(12-16)27-20(23)19(14-22)15-6-3-2-4-7-15/h2-4,6-7,16-19,22H,5,8-14H2,1H3/p+1/t16-,17+,18-,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.527 g/mol  logS: -2.59469  SlogP: 1.1579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120873  Sterimol/B1: 3.45937  Sterimol/B2: 3.63943  Sterimol/B3: 5.27539
  Sterimol/B4: 8.55041  Sterimol/L: 17.3056 
 
 Surface and Volume Properties
  Accessible surface: 667.333  Positive charged surface: 433.561  Negative charged surface: 233.772  Volume: 375.125
  Hydrophobic surface: 460.927  Hydrophilic surface: 206.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs03378300
PUBCHEM-ZINC05764777