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ASINEX-ZINC04936311

 MMsINC code: MMs00405598
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)NCCC)c1nc(nc2c1cccc2)C1CCCCC1
InChI:   InChI=1/C19H25N3OS/c1-2-12-20-17(23)13-24-19-15-10-6-7-11-16(15)21-18(22-19)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=39.4168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -6.00808  SlogP: 4.2958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492408  Sterimol/B1: 3.62352  Sterimol/B2: 3.62518  Sterimol/B3: 6.73971
  Sterimol/B4: 7.2237  Sterimol/L: 17.0864 
 
 Surface and Volume Properties
  Accessible surface: 634.124  Positive charged surface: 432.661  Negative charged surface: 195.898  Volume: 346.25
  Hydrophobic surface: 508.686  Hydrophilic surface: 125.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.