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OAKWOOD-ZINC02003668

 MMsINC code: MMs02543274
Type: Neutral
Formula: C8H13NS
SMILES:   s1c(C)c(nc1C(C)C)C
InChI:   InChI=1/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.265 g/mol  logS: -1.27712  SlogP: 2.88334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139214  Sterimol/B1: 2.3137  Sterimol/B2: 3.62292  Sterimol/B3: 3.62567
  Sterimol/B4: 5.72171  Sterimol/L: 10.6042 
 
 Surface and Volume Properties
  Accessible surface: 368.931  Positive charged surface: 235.243  Negative charged surface: 133.688  Volume: 164.625
  Hydrophobic surface: 326.051  Hydrophilic surface: 42.88
 
 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.