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PUBCHEM-ZINC05599691

 MMsINC code: MMs03319708
Type: Neutral
Formula: C18H21NO2S
SMILES:   S(C(C(OCCN(C)C)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21NO2S/c1-19(2)13-14-21-18(20)17(15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -4.48024  SlogP: 3.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131774  Sterimol/B1: 2.72176  Sterimol/B2: 3.95689  Sterimol/B3: 4.17316
  Sterimol/B4: 7.76025  Sterimol/L: 15.4972 
 
 Surface and Volume Properties
  Accessible surface: 592.857  Positive charged surface: 395.481  Negative charged surface: 197.376  Volume: 314.25
  Hydrophobic surface: 538.325  Hydrophilic surface: 54.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03319709
PUBCHEM-ZINC05599691