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COMGENEX-ZINC04753376

 MMsINC code: MMs01157791
Type: Neutral
Formula: C11H19N3OS
SMILES:   s1c(cnc1NC(=O)CNCCC(C)C)C
InChI:   InChI=1/C11H19N3OS/c1-8(2)4-5-12-7-10(15)14-11-13-6-9(3)16-11/h6,8,12H,4-5,7H2,1-3H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=38.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.359 g/mol  logS: -2.69809  SlogP: 2.02572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221451  Sterimol/B1: 2.90376  Sterimol/B2: 3.16391  Sterimol/B3: 3.36938
  Sterimol/B4: 3.80712  Sterimol/L: 17.9044 
 
 Surface and Volume Properties
  Accessible surface: 507.956  Positive charged surface: 357.354  Negative charged surface: 150.601  Volume: 243.25
  Hydrophobic surface: 378.345  Hydrophilic surface: 129.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01157792
COMGENEX-ZINC04753376