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PUBCHEM-ZINC01471554

 MMsINC code: MMs02810967
Type: Neutral
Formula: C18H21N3O3S
SMILES:   S1\C(=C/c2ccc(OCC)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C18H21N3O3S/c1-3-24-15-6-4-14(5-7-15)12-16-17(23)19-18(25-16)21-10-8-20(9-11-21)13(2)22/h4-7,12H,3,8-11H2,1-2H3/b16-12-

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Potential Energy
Epot(MMFF94)=130.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -3.67981  SlogP: 2.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212934  Sterimol/B1: 2.49474  Sterimol/B2: 3.09322  Sterimol/B3: 3.26181
  Sterimol/B4: 9.50506  Sterimol/L: 18.0369 
 
 Surface and Volume Properties
  Accessible surface: 631.404  Positive charged surface: 416.314  Negative charged surface: 215.09  Volume: 334.375
  Hydrophobic surface: 457.078  Hydrophilic surface: 174.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.