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APOLLO-ZINC00116822

 MMsINC code: MMs00042962
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1c(cc(N)c1C(OC)=O)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H19NO2S/c1-16(2,3)11-7-5-10(6-8-11)13-9-12(17)14(20-13)15(18)19-4/h5-9H,17H2,1-4H3

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Potential Energy
Epot(MMFF94)=70.8302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -5.70892  SlogP: 4.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285965  Sterimol/B1: 2.37528  Sterimol/B2: 3.42791  Sterimol/B3: 4.87395
  Sterimol/B4: 5.72813  Sterimol/L: 16.5191 
 
 Surface and Volume Properties
  Accessible surface: 534.815  Positive charged surface: 336.566  Negative charged surface: 198.25  Volume: 285.125
  Hydrophobic surface: 394.277  Hydrophilic surface: 140.538
 
 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.