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ASINEX-ZINC01809738

 MMsINC code: MMs00258231
Type: Neutral
Formula: C10H11NO3S3
SMILES:   s1c2c(nc1SCCCS(O)(=O)=O)cccc2
InChI:   InChI=1/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.4 g/mol  logS: -3.91545  SlogP: 2.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146152  Sterimol/B1: 3.04618  Sterimol/B2: 3.04797  Sterimol/B3: 3.62642
  Sterimol/B4: 4.33626  Sterimol/L: 16.9677 
 
 Surface and Volume Properties
  Accessible surface: 490.134  Positive charged surface: 227.467  Negative charged surface: 262.667  Volume: 234.125
  Hydrophobic surface: 292.785  Hydrophilic surface: 197.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00258232
ASINEX-ZINC01809738