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ENAMINE-ZINC06114774

 MMsINC code: MMs01658352
Type: Neutral
Formula: C22H26N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C22H26N2O4S/c1-14-6-3-9-18(15(14)2)24-20(25)13-28-22(27)16-7-4-8-17(12-16)23-21(26)19-10-5-11-29-19/h4-5,7-8,10-12,14-15,18H,3,6,9,13H2,1-2H3,(H,23,26)(H,24,25)/t14-,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=81.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.90397  SlogP: 4.0981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02261  Sterimol/B1: 3.06738  Sterimol/B2: 3.24051  Sterimol/B3: 4.26235
  Sterimol/B4: 6.94  Sterimol/L: 23.3833 
 
 Surface and Volume Properties
  Accessible surface: 721.463  Positive charged surface: 423.798  Negative charged surface: 297.665  Volume: 392.875
  Hydrophobic surface: 566.346  Hydrophilic surface: 155.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.