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CHEMBLOCK-ZINC04577370

 MMsINC code: MMs00558631
Type: Neutral
Formula: C21H23NO2S
SMILES:   s1c2c(cc1C1NCCc3c1cc(OCC)c(OCC)c3)cccc2
InChI:   InChI=1/C21H23NO2S/c1-3-23-17-11-14-9-10-22-21(16(14)13-18(17)24-4-2)20-12-15-7-5-6-8-19(15)25-20/h5-8,11-13,21-22H,3-4,9-10H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -5.48568  SlogP: 5.02927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104321  Sterimol/B1: 3.60115  Sterimol/B2: 4.46938  Sterimol/B3: 4.80762
  Sterimol/B4: 8.07333  Sterimol/L: 16.692 
 
 Surface and Volume Properties
  Accessible surface: 631.835  Positive charged surface: 428.958  Negative charged surface: 200  Volume: 347.25
  Hydrophobic surface: 552.516  Hydrophilic surface: 79.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00558632
CHEMBLOCK-ZINC04577370