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ENAMINE-ZINC02657699

 MMsINC code: MMs01280089
Type: Neutral
Formula: C21H20N2O3S
SMILES:   s1c2c(nc1\C=C\C(OCC(=O)N(C(C)C)c1ccccc1)=O)cccc2
InChI:   InChI=1/C21H20N2O3S/c1-15(2)23(16-8-4-3-5-9-16)20(24)14-26-21(25)13-12-19-22-17-10-6-7-11-18(17)27-19/h3-13,15H,14H2,1-2H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.33422  SlogP: 4.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133399  Sterimol/B1: 2.38235  Sterimol/B2: 2.7621  Sterimol/B3: 4.83602
  Sterimol/B4: 7.41977  Sterimol/L: 21.547 
 
 Surface and Volume Properties
  Accessible surface: 663.492  Positive charged surface: 349.264  Negative charged surface: 314.228  Volume: 356.75
  Hydrophobic surface: 522.715  Hydrophilic surface: 140.777
 
 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


MMs01280090
ENAMINE-ZINC02657699