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ASINEX-ZINC04668942

 MMsINC code: MMs00358892
Type: Neutral
Formula: C11H18N2OS2
SMILES:   s1cc(nc1SCC(=O)N(C)C)C(C)(C)C
InChI:   InChI=1/C11H18N2OS2/c1-11(2,3)8-6-15-10(12-8)16-7-9(14)13(4)5/h6H,7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.41 g/mol  logS: -2.86293  SlogP: 2.6209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402202  Sterimol/B1: 2.21133  Sterimol/B2: 3.70235  Sterimol/B3: 3.92171
  Sterimol/B4: 4.89177  Sterimol/L: 15.6281 
 
 Surface and Volume Properties
  Accessible surface: 493.321  Positive charged surface: 327.674  Negative charged surface: 165.647  Volume: 249.375
  Hydrophobic surface: 354.247  Hydrophilic surface: 139.074
 
 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.