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ASINEX-ZINC01350586

 MMsINC code: MMs00242792
Type: Neutral
Formula: C18H19NO2S
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(cc1)C(C)(C)C)C(O)=O
InChI:   InChI=1/C18H19NO2S/c1-18(2,3)13-6-4-12(5-7-13)11-19-14-8-9-22-16(14)10-15(19)17(20)21/h4-10H,11H2,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=66.8958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -5.10114  SlogP: 5.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120629  Sterimol/B1: 3.17527  Sterimol/B2: 4.48968  Sterimol/B3: 4.71589
  Sterimol/B4: 6.26284  Sterimol/L: 14.101 
 
 Surface and Volume Properties
  Accessible surface: 535.985  Positive charged surface: 287.507  Negative charged surface: 248.479  Volume: 301.75
  Hydrophobic surface: 390.735  Hydrophilic surface: 145.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00242793
ASINEX-ZINC01350586