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ASINEX-ZINC01703108

 MMsINC code: MMs00255826
Type: Neutral
Formula: C12H16NO3S2+
SMILES:   s1c2c([n+](CCCCS(O)(=O)=O)c1C)cccc2
InChI:   InChI=1/C12H15NO3S2/c1-10-13(8-4-5-9-18(14,15)16)11-6-2-3-7-12(11)17-10/h2-3,6-7H,4-5,8-9H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=30.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.396 g/mol  logS: -2.35599  SlogP: 1.86592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602531  Sterimol/B1: 2.17068  Sterimol/B2: 2.93345  Sterimol/B3: 3.0958
  Sterimol/B4: 8.11986  Sterimol/L: 14.9511 
 
 Surface and Volume Properties
  Accessible surface: 492.911  Positive charged surface: 261.611  Negative charged surface: 231.3  Volume: 253.25
  Hydrophobic surface: 357.019  Hydrophilic surface: 135.892
 
 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


MMs00255827
ASINEX-ZINC01703108