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IBS-ZINC02328494

 MMsINC code: MMs01833724
Type: Neutral
Formula: C18H23NO2S
SMILES:   S(CCC(O)=O)c1nc2c(cc(cc2)C)c(C)c1CCCC
InChI:   InChI=1/C18H23NO2S/c1-4-5-6-14-13(3)15-11-12(2)7-8-16(15)19-18(14)22-10-9-17(20)21/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.453 g/mol  logS: -5.83781  SlogP: 4.76101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626104  Sterimol/B1: 2.11526  Sterimol/B2: 2.38185  Sterimol/B3: 4.52144
  Sterimol/B4: 11.4692  Sterimol/L: 15.0562 
 
 Surface and Volume Properties
  Accessible surface: 601.349  Positive charged surface: 379.169  Negative charged surface: 215.692  Volume: 317.75
  Hydrophobic surface: 441.398  Hydrophilic surface: 159.951
 
 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


MMs01833725
IBS-ZINC02328494