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CHEMDIV-ZINC06802926

 MMsINC code: MMs01030033
Type: Neutral
Formula: C18H27N3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CCCC(=O)NCCC(C)C
InChI:   InChI=1/C18H27N3O2S/c1-12(2)7-8-19-15(22)6-5-9-21-16(23)11-24-18-17(21)13(3)10-14(4)20-18/h10,12H,5-9,11H2,1-4H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=92.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -3.99388  SlogP: 3.07964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801127  Sterimol/B1: 2.02588  Sterimol/B2: 5.34238  Sterimol/B3: 5.45999
  Sterimol/B4: 7.32588  Sterimol/L: 18.5408 
 
 Surface and Volume Properties
  Accessible surface: 652.914  Positive charged surface: 440.329  Negative charged surface: 212.585  Volume: 346.625
  Hydrophobic surface: 473.338  Hydrophilic surface: 179.576
 
 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.