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ASINEX-ZINC04737246

 MMsINC code: MMs00368614
Type: Neutral
Formula: C15H20NO3S3+
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/p+1/b12-11+

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Potential Energy
Epot(MMFF94)=107.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.527 g/mol  logS: -3.73969  SlogP: 3.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102595  Sterimol/B1: 2.39689  Sterimol/B2: 4.33886  Sterimol/B3: 4.52938
  Sterimol/B4: 8.89818  Sterimol/L: 13.9888 
 
 Surface and Volume Properties
  Accessible surface: 566.97  Positive charged surface: 294.728  Negative charged surface: 272.242  Volume: 311.875
  Hydrophobic surface: 370.715  Hydrophilic surface: 196.255
 
 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


MMs00368615
ASINEX-ZINC04737246