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PUBCHEM-ZINC06654798

 MMsINC code: MMs03834550
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c(ccc1C(=O)N(CC)c1ccccc1)-c1c(noc1C)C
InChI:   InChI=1/C18H18N2O2S/c1-4-20(14-8-6-5-7-9-14)18(21)16-11-10-15(23-16)17-12(2)19-22-13(17)3/h5-11H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=157.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.05107  SlogP: 4.68664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809364  Sterimol/B1: 2.32011  Sterimol/B2: 3.26514  Sterimol/B3: 5.20182
  Sterimol/B4: 5.47995  Sterimol/L: 16.4487 
 
 Surface and Volume Properties
  Accessible surface: 558.536  Positive charged surface: 307.928  Negative charged surface: 250.608  Volume: 307.75
  Hydrophobic surface: 488.966  Hydrophilic surface: 69.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.