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CHEMDIV-ZINC05036506

 MMsINC code: MMs00982215
Type: Neutral
Formula: C19H22N2OS
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C19H22N2OS/c1-3-21-16-11-12-23-18(16)13-17(21)19(22)20-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3,(H,20,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=34.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -4.17595  SlogP: 4.74017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823741  Sterimol/B1: 1.969  Sterimol/B2: 3.72003  Sterimol/B3: 6.21277
  Sterimol/B4: 7.1178  Sterimol/L: 16.8111 
 
 Surface and Volume Properties
  Accessible surface: 607.855  Positive charged surface: 344.283  Negative charged surface: 263.572  Volume: 329
  Hydrophobic surface: 540.796  Hydrophilic surface: 67.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.