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PUBCHEM-ZINC05519598

 MMsINC code: MMs03295730
Type: Neutral
Formula: C14H15NS2
SMILES:   s1c2c(nc1SC=C1CCCCC1)cccc2
InChI:   InChI=1/C14H15NS2/c1-2-6-11(7-3-1)10-16-14-15-12-8-4-5-9-13(12)17-14/h4-5,8-10H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.413 g/mol  logS: -5.43363  SlogP: 5.2364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231978  Sterimol/B1: 2.8262  Sterimol/B2: 3.18646  Sterimol/B3: 3.38508
  Sterimol/B4: 4.48334  Sterimol/L: 16.0435 
 
 Surface and Volume Properties
  Accessible surface: 488.115  Positive charged surface: 276.63  Negative charged surface: 211.485  Volume: 251.625
  Hydrophobic surface: 452.008  Hydrophilic surface: 36.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.