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ASINEX-ZINC04713927

 MMsINC code: MMs00363478
Type: Neutral
Formula: C13H18NO3S2+
SMILES:   s1c2c([n+](CCCS(O)(=O)=O)c1C)cc(cc2C)C
InChI:   InChI=1/C13H17NO3S2/c1-9-7-10(2)13-12(8-9)14(11(3)18-13)5-4-6-19(15,16)17/h7-8H,4-6H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=36.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.423 g/mol  logS: -2.78861  SlogP: 2.09266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818242  Sterimol/B1: 2.01791  Sterimol/B2: 2.64999  Sterimol/B3: 4.08693
  Sterimol/B4: 8.9782  Sterimol/L: 14.3586 
 
 Surface and Volume Properties
  Accessible surface: 520.029  Positive charged surface: 286.068  Negative charged surface: 233.961  Volume: 270
  Hydrophobic surface: 384.589  Hydrophilic surface: 135.44
 
 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


MMs00363479
ASINEX-ZINC04713927