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ENAMINE-ZINC00343078

 MMsINC code: MMs01228583
Type: Neutral
Formula: C9H14N2OS
SMILES:   s1cc(nc1NC(=O)C)C(C)(C)C
InChI:   InChI=1/C9H14N2OS/c1-6(12)10-8-11-7(5-13-8)9(2,3)4/h5H,1-4H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.29 g/mol  logS: -1.9844  SlogP: 2.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811544  Sterimol/B1: 3.36218  Sterimol/B2: 3.49667  Sterimol/B3: 3.60459
  Sterimol/B4: 4.44925  Sterimol/L: 12.9578 
 
 Surface and Volume Properties
  Accessible surface: 402.811  Positive charged surface: 251.921  Negative charged surface: 150.89  Volume: 194.5
  Hydrophobic surface: 281.997  Hydrophilic surface: 120.814
 
 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.