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OAKWOOD-ZINC04298828

 MMsINC code: MMs02552386
Type: Tautomer
Formula: C8H14N2S
SMILES:   s1cc(nc1CNC(C)C)C
InChI:   InChI=1/C8H14N2S/c1-6(2)9-4-8-10-7(3)5-11-8/h5-6,9H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=19.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.28 g/mol  logS: -0.79464  SlogP: 2.21592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807335  Sterimol/B1: 2.42995  Sterimol/B2: 2.92397  Sterimol/B3: 3.6057
  Sterimol/B4: 5.25496  Sterimol/L: 12.7178 
 
 Surface and Volume Properties
  Accessible surface: 402.014  Positive charged surface: 251.923  Negative charged surface: 150.091  Volume: 176.75
  Hydrophobic surface: 327.893  Hydrophilic surface: 74.121
 
 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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Parent related molecule:


MMs02552385
OAKWOOD-ZINC04298828