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PUBCHEM-ZINC05826870

 MMsINC code: MMs03403404
Type: Neutral
Formula: C8H11NS
SMILES:   SCCN(CC#C)CC#C
InChI:   InChI=1/C8H11NS/c1-3-5-9(6-4-2)7-8-10/h1-2,10H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.249 g/mol  logS: -2.31419  SlogP: 0.484616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960514  Sterimol/B1: 2.077  Sterimol/B2: 2.89841  Sterimol/B3: 3.30718
  Sterimol/B4: 5.60778  Sterimol/L: 12.041 
 
 Surface and Volume Properties
  Accessible surface: 368.291  Positive charged surface: 199.066  Negative charged surface: 169.225  Volume: 166.375
  Hydrophobic surface: 266.849  Hydrophilic surface: 101.442
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.