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ACROSORGANICS-ZINC01081496

 MMsINC code: MMs00008623
Type: Neutral
Formula: C7H11NS
SMILES:   s1cc(nc1C(C)C)C
InChI:   InChI=1/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -0.96373  SlogP: 2.57492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152563  Sterimol/B1: 2.43731  Sterimol/B2: 3.62157  Sterimol/B3: 3.62677
  Sterimol/B4: 4.5774  Sterimol/L: 10.4132 
 
 Surface and Volume Properties
  Accessible surface: 341.221  Positive charged surface: 208.373  Negative charged surface: 132.848  Volume: 146.625
  Hydrophobic surface: 290.502  Hydrophilic surface: 50.719
 
 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.