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ACROSORGANICS-ZINC02512300

 MMsINC code: MMs00013778
Type: Neutral
Formula: C14H19N2O3S2+
SMILES:   S1CC[N+](CCCS(O)(=O)=O)=C1\C=C\Nc1ccccc1
InChI:   InChI=1/C14H18N2O3S2/c17-21(18,19)12-4-9-16-10-11-20-14(16)7-8-15-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,17,18,19)/p+1

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Potential Energy
Epot(MMFF94)=62.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.449 g/mol  logS: -3.16865  SlogP: 1.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353745  Sterimol/B1: 3.39637  Sterimol/B2: 3.75476  Sterimol/B3: 4.38118
  Sterimol/B4: 6.74052  Sterimol/L: 17.3379 
 
 Surface and Volume Properties
  Accessible surface: 578.843  Positive charged surface: 321.649  Negative charged surface: 257.194  Volume: 294.125
  Hydrophobic surface: 397.053  Hydrophilic surface: 181.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00013779
ACROSORGANICS-ZINC02512300