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IFLAB-ZINC04280354

 MMsINC code: MMs02036209
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1c2c(CCN(C2)C(OCC)=O)c(C#N)c1NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H19N3O3S/c1-2-28-22(27)25-10-9-17-18(12-23)21(29-19(17)13-25)24-20(26)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11H,2,9-10,13H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=75.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -6.32965  SlogP: 4.80625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214474  Sterimol/B1: 1.969  Sterimol/B2: 2.37289  Sterimol/B3: 4.55764
  Sterimol/B4: 9.31707  Sterimol/L: 20.6765 
 
 Surface and Volume Properties
  Accessible surface: 680.051  Positive charged surface: 401.473  Negative charged surface: 267.737  Volume: 373.875
  Hydrophobic surface: 516.953  Hydrophilic surface: 163.098
 
 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.