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ASINEX-ZINC04595194

 MMsINC code: MMs00354310
Type: Neutral
Formula: C8H12N2OS
SMILES:   s1ccnc1NC(=O)C(C)(C)C
InChI:   InChI=1/C8H12N2OS/c1-8(2,3)6(11)10-7-9-4-5-12-7/h4-5H,1-3H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=28.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -1.67101  SlogP: 2.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110608  Sterimol/B1: 2.25386  Sterimol/B2: 3.62353  Sterimol/B3: 3.62478
  Sterimol/B4: 4.49196  Sterimol/L: 11.7793 
 
 Surface and Volume Properties
  Accessible surface: 378.518  Positive charged surface: 233.719  Negative charged surface: 144.799  Volume: 175.125
  Hydrophobic surface: 267.541  Hydrophilic surface: 110.977
 
 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.