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APOLLO-ZINC00082551

 MMsINC code: MMs00042469
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1c(cc(N)c1C(OC)=O)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C16H19NO2S/c1-10(2)8-11-4-6-12(7-5-11)14-9-13(17)15(20-14)16(18)19-3/h4-7,9-10H,8,17H2,1-3H3

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Potential Energy
Epot(MMFF94)=55.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -5.70892  SlogP: 3.98237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258453  Sterimol/B1: 3.1359  Sterimol/B2: 3.36248  Sterimol/B3: 4.55197
  Sterimol/B4: 4.68498  Sterimol/L: 17.4101 
 
 Surface and Volume Properties
  Accessible surface: 537.854  Positive charged surface: 346.284  Negative charged surface: 191.57  Volume: 283.25
  Hydrophobic surface: 411.71  Hydrophilic surface: 126.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.