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APOLLO-ZINC00164978

 MMsINC code: MMs00047593
Type: Neutral
Formula: C9H12N2S
SMILES:   s1cc(nc1CC#N)C(C)(C)C
InChI:   InChI=1/C9H12N2S/c1-9(2,3)7-6-12-8(11-7)4-5-10/h6H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.275 g/mol  logS: -1.41743  SlogP: 2.50665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185394  Sterimol/B1: 2.23515  Sterimol/B2: 3.3632  Sterimol/B3: 4.60134
  Sterimol/B4: 4.7574  Sterimol/L: 11.3897 
 
 Surface and Volume Properties
  Accessible surface: 388.231  Positive charged surface: 226.064  Negative charged surface: 162.167  Volume: 183.375
  Hydrophobic surface: 244.065  Hydrophilic surface: 144.166
 
 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: no related molecules available.