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CHEMDIV-ZINC06820600

 MMsINC code: MMs01043743
Type: Neutral
Formula: C18H19NO2S
SMILES:   s1c2cc(n(c2cc1C)Cc1cc(ccc1C)C)C(OC)=O
InChI:   InChI=1/C18H19NO2S/c1-11-5-6-12(2)14(7-11)10-19-15-8-13(3)22-17(15)9-16(19)18(20)21-4/h5-9H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -4.75512  SlogP: 4.72936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108669  Sterimol/B1: 2.70241  Sterimol/B2: 3.72637  Sterimol/B3: 4.53525
  Sterimol/B4: 7.04374  Sterimol/L: 13.9284 
 
 Surface and Volume Properties
  Accessible surface: 530.716  Positive charged surface: 307.474  Negative charged surface: 223.242  Volume: 304
  Hydrophobic surface: 479.188  Hydrophilic surface: 51.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.