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NANOSIN-ZINC01881895

 MMsINC code: MMs02199588
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)=85.0484 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: 0.153582  Sterimol/B1: 2.30748  Sterimol/B2: 5.60463  Sterimol/B3: 5.73641
  Sterimol/B4: 7.83381  Sterimol/L: 12.8092 
 
 Surface and Volume Properties
  Accessible surface: 588.533  Positive charged surface: 322.267  Negative charged surface: 266.266  Volume: 316.375
  Hydrophobic surface: 402.766  Hydrophilic surface: 185.767
 
 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


MMs02199589
NANOSIN-ZINC01881895