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IFLAB-ZINC04139284

 MMsINC code: MMs02021543
Type: Neutral
Formula: C19H24N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C19H24N2O2S/c1-14-5-3-6-16(13-14)19(22)20-15(2)18(17-7-4-12-24-17)21-8-10-23-11-9-21/h3-7,12-13,15,18H,8-11H2,1-2H3,(H,20,22)/t15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=103.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -4.09608  SlogP: 3.34382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605793  Sterimol/B1: 3.26823  Sterimol/B2: 3.44316  Sterimol/B3: 3.82335
  Sterimol/B4: 7.53663  Sterimol/L: 16.714 
 
 Surface and Volume Properties
  Accessible surface: 585.87  Positive charged surface: 375.637  Negative charged surface: 210.233  Volume: 338
  Hydrophobic surface: 524.799  Hydrophilic surface: 61.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02021544
IFLAB-ZINC04139284