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ASINEX-ZINC01957827

 MMsINC code: MMs00260259
Type: Neutral
Formula: C15H20NO3S2+
SMILES:   s1c2c3CCCCc3ccc2[n+](CCCS(O)(=O)=O)c1C
InChI:   InChI=1/C15H19NO3S2/c1-11-16(9-4-10-21(17,18)19)14-8-7-12-5-2-3-6-13(12)15(14)20-11/h7-8H,2-6,9-10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=35.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.461 g/mol  logS: -3.71701  SlogP: 2.35456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605716  Sterimol/B1: 2.18635  Sterimol/B2: 3.17938  Sterimol/B3: 3.83185
  Sterimol/B4: 7.58941  Sterimol/L: 15.87 
 
 Surface and Volume Properties
  Accessible surface: 532.778  Positive charged surface: 319.951  Negative charged surface: 212.828  Volume: 291.5
  Hydrophobic surface: 399.091  Hydrophilic surface: 133.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00260260
ASINEX-ZINC01957827