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NCID-ZINC01558189

 MMsINC code: MMs02221227
Type: Neutral
Formula: C13H16N2S3
SMILES:   s1c2c(nc1SSN1CCC(CC1)C)cccc2
InChI:   InChI=1/C13H16N2S3/c1-10-6-8-15(9-7-10)18-17-13-14-11-4-2-3-5-12(11)16-13/h2-5,10H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.483 g/mol  logS: -5.83917  SlogP: 4.6835  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843496  Sterimol/B1: 2.56277  Sterimol/B2: 3.32761  Sterimol/B3: 4.00168
  Sterimol/B4: 6.87592  Sterimol/L: 14.618 
 
 Surface and Volume Properties
  Accessible surface: 523.232  Positive charged surface: 331.912  Negative charged surface: 191.319  Volume: 272.25
  Hydrophobic surface: 482.529  Hydrophilic surface: 40.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.