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ASINEX-ZINC02728440

 MMsINC code: MMs00276860
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S1\C(=N/CC)\N(CC)C(=O)C=C1C(=O)NCCc1ccccc1
InChI:   InChI=1/C17H21N3O2S/c1-3-18-17-20(4-2)15(21)12-14(23-17)16(22)19-11-10-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,22)/b18-17-

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Potential Energy
Epot(MMFF94)=36.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.9679  SlogP: 2.20037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429475  Sterimol/B1: 2.36608  Sterimol/B2: 3.02773  Sterimol/B3: 3.81412
  Sterimol/B4: 8.15873  Sterimol/L: 18.8435 
 
 Surface and Volume Properties
  Accessible surface: 610.494  Positive charged surface: 383.088  Negative charged surface: 227.406  Volume: 322.25
  Hydrophobic surface: 460.051  Hydrophilic surface: 150.443
 
 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.