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PUBCHEM-ZINC06855245

 MMsINC code: MMs03875077
Type: Neutral
Formula: C7H11NOS
SMILES:   SC#CCN1CCOCC1
InChI:   InChI=1/C7H11NOS/c10-7-1-2-8-3-5-9-6-4-8/h10H,2-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: -1.75257  SlogP: 0.209308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111459  Sterimol/B1: 2.78254  Sterimol/B2: 3.06555  Sterimol/B3: 3.14679
  Sterimol/B4: 5.23533  Sterimol/L: 12.0671 
 
 Surface and Volume Properties
  Accessible surface: 357.291  Positive charged surface: 259.33  Negative charged surface: 97.9612  Volume: 156.25
  Hydrophobic surface: 252.153  Hydrophilic surface: 105.138
 
 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


MMs03875078
PUBCHEM-ZINC06855245