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PUBCHEM-ZINC05572938

 MMsINC code: MMs03310712
Type: Neutral
Formula: C19H21NO2S
SMILES:   S1c2c(cc(OCCN(CC)CC)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C19H21NO2S/c1-3-20(4-2)11-12-22-14-9-10-18-16(13-14)19(21)15-7-5-6-8-17(15)23-18/h5-10,13H,3-4,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.448 g/mol  logS: -4.66443  SlogP: 4.1028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570734  Sterimol/B1: 2.14415  Sterimol/B2: 4.5579  Sterimol/B3: 4.99168
  Sterimol/B4: 5.7346  Sterimol/L: 17.249 
 
 Surface and Volume Properties
  Accessible surface: 596.411  Positive charged surface: 372.278  Negative charged surface: 224.133  Volume: 323.5
  Hydrophobic surface: 479.699  Hydrophilic surface: 116.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03310713
PUBCHEM-ZINC05572938