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PUBCHEM-ZINC02008343

 MMsINC code: MMs02847642
Type: Neutral
Formula: C18H17NO2S
SMILES:   s1c2c(nc1-c1ccc(cc1)C(C)C)cc(cc2)CC(O)=O
InChI:   InChI=1/C18H17NO2S/c1-11(2)13-4-6-14(7-5-13)18-19-15-9-12(10-17(20)21)3-8-16(15)22-18/h3-9,11H,10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.405 g/mol  logS: -6.29088  SlogP: 4.71377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332476  Sterimol/B1: 2.45361  Sterimol/B2: 2.90874  Sterimol/B3: 4.69881
  Sterimol/B4: 5.81865  Sterimol/L: 17.8139 
 
 Surface and Volume Properties
  Accessible surface: 567.233  Positive charged surface: 335.078  Negative charged surface: 232.156  Volume: 298.5
  Hydrophobic surface: 406.336  Hydrophilic surface: 160.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02847643
PUBCHEM-ZINC02008343