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CHEMDIV-ZINC06914039

 MMsINC code: MMs01060334
Type: Neutral
Formula: C18H18N2OS
SMILES:   s1c(ccc1-n1c2c(cccc2)cc1)C(=O)N1CCCCC1
InChI:   InChI=1/C18H18N2OS/c21-18(19-11-4-1-5-12-19)16-8-9-17(22-16)20-13-10-14-6-2-3-7-15(14)20/h2-3,6-10,13H,1,4-5,11-12H2

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Potential Energy
Epot(MMFF94)=81.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.421 g/mol  logS: -4.30487  SlogP: 4.3181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103614  Sterimol/B1: 2.78074  Sterimol/B2: 4.19974  Sterimol/B3: 4.48585
  Sterimol/B4: 6.21527  Sterimol/L: 16.0755 
 
 Surface and Volume Properties
  Accessible surface: 550.098  Positive charged surface: 326.152  Negative charged surface: 217.853  Volume: 298.75
  Hydrophobic surface: 498.105  Hydrophilic surface: 51.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.