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PHARMEK-ZINC01774960

 MMsINC code: MMs02621862
Type: Tautomer
Formula: C24H28N2O4S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCN2CCOCC2)C(=O)C\1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H28N2O4S/c1-16(2)17-5-7-18(8-6-17)21-20(22(27)19-4-3-15-31-19)23(28)24(29)26(21)10-9-25-11-13-30-14-12-25/h3-8,15-16,21,27H,9-14H2,1-2H3/b22-20+/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=118.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -5.363  SlogP: 3.7209  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101898  Sterimol/B1: 2.5467  Sterimol/B2: 3.91537  Sterimol/B3: 4.35276
  Sterimol/B4: 11.6624  Sterimol/L: 16.9832 
 
 Surface and Volume Properties
  Accessible surface: 718.569  Positive charged surface: 484.18  Negative charged surface: 234.39  Volume: 419.75
  Hydrophobic surface: 570.08  Hydrophilic surface: 148.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02621859
PHARMEK-ZINC01774960