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CHEMBLOCK-ZINC00033351

MMsINC code: MMs00486191

Type: Neutral
Formula: C15H19NOS3
SMILES:   s1c2c(nc1SCC1(O)CCCCC1SC)cccc2
InChI:   InChI=1/C15H19NOS3/c1-18-13-8-4-5-9-15(13,17)10-19-14-16-11-6-2-3-7-12(11)20-14/h2-3,6-7,13,17H,4-5,8-10H2,1H3/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.521 g/mol  logS: -5.43839  SlogP: 4.4251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372218  Sterimol/B1: 2.41407  Sterimol/B2: 3.25905  Sterimol/B3: 3.54171
  Sterimol/B4: 7.87786  Sterimol/L: 16.4348 
 
 Surface and Volume Properties
  Accessible surface: 545.176  Positive charged surface: 313.233  Negative charged surface: 231.943  Volume: 298.625
  Hydrophobic surface: 434.09  Hydrophilic surface: 111.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.