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AURORAFEINCHEMIE-ZINC00198117

 MMsINC code: MMs00446217
Type: Neutral
Formula: C10H16N2OS
SMILES:   s1cc(nc1N)C1CC(OCC1)(C)C
InChI:   InChI=1/C10H16N2OS/c1-10(2)5-7(3-4-13-10)8-6-14-9(11)12-8/h6-7H,3-5H2,1-2H3,(H2,11,12)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -1.98908  SlogP: 2.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16446  Sterimol/B1: 2.51225  Sterimol/B2: 2.52103  Sterimol/B3: 4.53353
  Sterimol/B4: 5.63275  Sterimol/L: 12.4676 
 
 Surface and Volume Properties
  Accessible surface: 412.082  Positive charged surface: 274.564  Negative charged surface: 137.519  Volume: 204.5
  Hydrophobic surface: 273.362  Hydrophilic surface: 138.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.