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ENAMINE-ZINC05700683

 MMsINC code: MMs01635445
Type: Neutral
Formula: C10H16N2OS
SMILES:   s1cc(nc1NC(=O)CC(C)(C)C)C
InChI:   InChI=1/C10H16N2OS/c1-7-6-14-9(11-7)12-8(13)5-10(2,3)4/h6H,5H2,1-4H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -3.12652  SlogP: 2.82622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626257  Sterimol/B1: 2.73  Sterimol/B2: 3.62252  Sterimol/B3: 3.62505
  Sterimol/B4: 4.12785  Sterimol/L: 14.2356 
 
 Surface and Volume Properties
  Accessible surface: 434.591  Positive charged surface: 279.132  Negative charged surface: 155.459  Volume: 210.875
  Hydrophobic surface: 325.596  Hydrophilic surface: 108.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.