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PUBCHEM-ZINC05885201

 MMsINC code: MMs03428546
Type: Neutral
Formula: C20H22N2OS
SMILES:   S(C(C)C)C=1NC(=O)C=C(N=1)C(CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H22N2OS/c1-4-15(17-11-7-9-14-8-5-6-10-16(14)17)18-12-19(23)22-20(21-18)24-13(2)3/h5-13,15H,4H2,1-3H3,(H,21,22,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=54.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -7.0919  SlogP: 4.8447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249866  Sterimol/B1: 2.47278  Sterimol/B2: 5.53968  Sterimol/B3: 5.77105
  Sterimol/B4: 7.02416  Sterimol/L: 14.6707 
 
 Surface and Volume Properties
  Accessible surface: 569.434  Positive charged surface: 324.832  Negative charged surface: 236.478  Volume: 334.25
  Hydrophobic surface: 397.456  Hydrophilic surface: 171.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.