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ENAMINE-ZINC06551642

 MMsINC code: MMs01671755
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1c2c(nc1/C(=C/c1ccc(N(C)C)cc1)/CCC(O)=O)cccc2
InChI:   InChI=1/C20H20N2O2S/c1-22(2)16-10-7-14(8-11-16)13-15(9-12-19(23)24)20-21-17-5-3-4-6-18(17)25-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -3.84577  SlogP: 4.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225448  Sterimol/B1: 2.56773  Sterimol/B2: 3.28039  Sterimol/B3: 4.91631
  Sterimol/B4: 6.25523  Sterimol/L: 18.383 
 
 Surface and Volume Properties
  Accessible surface: 612.237  Positive charged surface: 381.744  Negative charged surface: 230.493  Volume: 339.5
  Hydrophobic surface: 497.805  Hydrophilic surface: 114.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01671756
ENAMINE-ZINC06551642