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PUBCHEM-ZINC04128838

 MMsINC code: MMs03093398
Type: Neutral
Formula: C20H23NOS
SMILES:   S1c2c(cccc2)C(Oc2c1cccc2)CC1CCCN(C1)C
InChI:   InChI=1/C20H23NOS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(20)22-18/h2-5,8-11,15,18H,6-7,12-14H2,1H3/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -5.13129  SlogP: 5.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834615  Sterimol/B1: 2.94369  Sterimol/B2: 4.07656  Sterimol/B3: 4.57577
  Sterimol/B4: 7.50173  Sterimol/L: 13.7741 
 
 Surface and Volume Properties
  Accessible surface: 550.161  Positive charged surface: 370.234  Negative charged surface: 179.927  Volume: 325.625
  Hydrophobic surface: 514.996  Hydrophilic surface: 35.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03093399
PUBCHEM-ZINC04128838