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ASINEX-ZINC04737246

 MMsINC code: MMs00368615
Type: Ionized
Formula: C15H19NO3S3
SMILES:   s1c2c([n+](CCCS(=O)(=O)[O-])c1\C=C(/SC)\CC)cccc2
InChI:   InChI=1/C15H19NO3S3/c1-3-12(20-2)11-15-16(9-6-10-22(17,18)19)13-7-4-5-8-14(13)21-15/h4-5,7-8,11H,3,6,9-10H2,1-2H3/b12-11+

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Potential Energy
Epot(MMFF94)=34.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.519 g/mol  logS: -3.81121  SlogP: 3.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130853  Sterimol/B1: 2.06833  Sterimol/B2: 2.45503  Sterimol/B3: 4.49811
  Sterimol/B4: 10.7924  Sterimol/L: 14.1581 
 
 Surface and Volume Properties
  Accessible surface: 558.854  Positive charged surface: 266.835  Negative charged surface: 292.019  Volume: 318.125
  Hydrophobic surface: 384.983  Hydrophilic surface: 173.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs00368614
ASINEX-ZINC04737246