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AURORAFEINCHEMIE-ZINC00198120

 MMsINC code: MMs00446218
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.4201 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: 0.164417  Sterimol/B1: 2.51268  Sterimol/B2: 2.52057  Sterimol/B3: 4.53351
  Sterimol/B4: 5.63305  Sterimol/L: 12.4665 
 
 Surface and Volume Properties
  Accessible surface: 413.067  Positive charged surface: 276.733  Negative charged surface: 136.334  Volume: 204.625
  Hydrophobic surface: 275.161  Hydrophilic surface: 137.906
 
 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.