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CHEMDIV-ZINC06806284

 MMsINC code: MMs01033596
Type: Neutral
Formula: C18H25N3O2S
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCCOC
InChI:   InChI=1/C18H25N3O2S/c1-13-6-9-21(10-7-13)18-20-15-5-4-14(12-16(15)24-18)17(22)19-8-3-11-23-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=80.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -4.35905  SlogP: 3.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119183  Sterimol/B1: 2.73809  Sterimol/B2: 3.27954  Sterimol/B3: 3.3447
  Sterimol/B4: 4.5084  Sterimol/L: 22.8388 
 
 Surface and Volume Properties
  Accessible surface: 644.325  Positive charged surface: 476.892  Negative charged surface: 167.433  Volume: 342.25
  Hydrophobic surface: 536.953  Hydrophilic surface: 107.372
 
 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.