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CHEMBLOCK-ZINC00032798

 MMsINC code: MMs00485920
Type: Neutral
Formula: C17H21NO2S
SMILES:   S(CCC(O)=O)c1c2c(nc(C)c1CCC)c(ccc2)C
InChI:   InChI=1/C17H21NO2S/c1-4-6-13-12(3)18-16-11(2)7-5-8-14(16)17(13)21-10-9-15(19)20/h5,7-8H,4,6,9-10H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -4.53735  SlogP: 4.37091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128772  Sterimol/B1: 2.17985  Sterimol/B2: 2.57463  Sterimol/B3: 4.56608
  Sterimol/B4: 9.89387  Sterimol/L: 14.1352 
 
 Surface and Volume Properties
  Accessible surface: 554.201  Positive charged surface: 344.476  Negative charged surface: 205.73  Volume: 302.875
  Hydrophobic surface: 400.867  Hydrophilic surface: 153.334
 
 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


MMs00485921
CHEMBLOCK-ZINC00032798