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APOLLO-ZINC03627725

 MMsINC code: MMs00056077
Type: Neutral
Formula: C7H11NS
SMILES:   s1cc(nc1)CC(C)C
InChI:   InChI=1/C7H11NS/c1-6(2)3-7-4-9-5-8-7/h4-6H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -1.80011  SlogP: 2.34157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230549  Sterimol/B1: 2.61154  Sterimol/B2: 3.24762  Sterimol/B3: 3.66329
  Sterimol/B4: 3.90996  Sterimol/L: 10.502 
 
 Surface and Volume Properties
  Accessible surface: 327.486  Positive charged surface: 212.169  Negative charged surface: 115.317  Volume: 146.5
  Hydrophobic surface: 250.447  Hydrophilic surface: 77.039
 
 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.