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CHEMDIV-ZINC05049932

 MMsINC code: MMs00983230
Type: Neutral
Formula: C20H23NO2S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NC1CCCCC1C)cccc3C
InChI:   InChI=1/C20H23NO2S/c1-12-6-3-4-8-15(12)21-20(22)17-10-14-11-23-16-9-5-7-13(2)18(16)19(14)24-17/h5,7,9-10,12,15H,3-4,6,8,11H2,1-2H3,(H,21,22)/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -6.05247  SlogP: 5.19082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842039  Sterimol/B1: 2.36151  Sterimol/B2: 4.23224  Sterimol/B3: 4.65156
  Sterimol/B4: 7.59177  Sterimol/L: 15.9703 
 
 Surface and Volume Properties
  Accessible surface: 581.498  Positive charged surface: 374.136  Negative charged surface: 207.362  Volume: 330.25
  Hydrophobic surface: 510.151  Hydrophilic surface: 71.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.