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IFLAB-ZINC04478967

 MMsINC code: MMs02052444
Type: Neutral
Formula: C18H21NO2S
SMILES:   s1cccc1C1(CCOCC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C18H21NO2S/c1-14(15-6-3-2-4-7-15)19-17(20)18(9-11-21-12-10-18)16-8-5-13-22-16/h2-8,13-14H,9-12H2,1H3,(H,19,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -3.9384  SlogP: 3.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208725  Sterimol/B1: 2.08775  Sterimol/B2: 5.20026  Sterimol/B3: 5.42991
  Sterimol/B4: 6.54589  Sterimol/L: 13.3871 
 
 Surface and Volume Properties
  Accessible surface: 539.028  Positive charged surface: 322.252  Negative charged surface: 216.776  Volume: 307.25
  Hydrophobic surface: 494.416  Hydrophilic surface: 44.612
 
 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.