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IBS-ZINC04471932

 MMsINC code: MMs01886286
Type: Neutral
Formula: C20H21NO3S
SMILES:   s1cccc1\C=C/1\Oc2c(ccc(O)c2CN2CC(CCC2)C)C\1=O
InChI:   InChI=1/C20H21NO3S/c1-13-4-2-8-21(11-13)12-16-17(22)7-6-15-19(23)18(24-20(15)16)10-14-5-3-9-25-14/h3,5-7,9-10,13,22H,2,4,8,11-12H2,1H3/b18-10-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -4.82058  SlogP: 4.5682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101132  Sterimol/B1: 2.43419  Sterimol/B2: 3.50982  Sterimol/B3: 3.80202
  Sterimol/B4: 10.0545  Sterimol/L: 13.7059 
 
 Surface and Volume Properties
  Accessible surface: 585.621  Positive charged surface: 371.788  Negative charged surface: 213.833  Volume: 334
  Hydrophobic surface: 479.077  Hydrophilic surface: 106.544
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01886287
IBS-ZINC04471932