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ENAMINE-ZINC06114902

 MMsINC code: MMs01658420
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC1CCC(CC1)C)=O
InChI:   InChI=1/C21H24N2O4S/c1-14-7-9-16(10-8-14)22-19(24)13-27-21(26)15-4-2-5-17(12-15)23-20(25)18-6-3-11-28-18/h2-6,11-12,14,16H,7-10,13H2,1H3,(H,22,24)(H,23,25)/t14-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.7022  SlogP: 3.8521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292163  Sterimol/B1: 2.48861  Sterimol/B2: 2.7475  Sterimol/B3: 5.38983
  Sterimol/B4: 8.08381  Sterimol/L: 21.5633 
 
 Surface and Volume Properties
  Accessible surface: 702.893  Positive charged surface: 415.198  Negative charged surface: 287.695  Volume: 373.25
  Hydrophobic surface: 567.427  Hydrophilic surface: 135.466
 
 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: no related molecules available.