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ASINEX-ZINC00362422

 MMsINC code: MMs00124400
Type: Neutral
Formula: C10H16N2OS
SMILES:   s1cc(nc1NC(=O)C(CC)CC)C
InChI:   InChI=1/C10H16N2OS/c1-4-8(5-2)9(13)12-10-11-7(3)6-14-10/h6,8H,4-5H2,1-3H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=29.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.317 g/mol  logS: -2.81307  SlogP: 2.82622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861895  Sterimol/B1: 2.33281  Sterimol/B2: 3.4126  Sterimol/B3: 3.65562
  Sterimol/B4: 5.48859  Sterimol/L: 14.1009 
 
 Surface and Volume Properties
  Accessible surface: 437.45  Positive charged surface: 272.234  Negative charged surface: 165.216  Volume: 210.375
  Hydrophobic surface: 336.691  Hydrophilic surface: 100.759
 
 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.