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ENAMINE-ZINC03399380

 MMsINC code: MMs01419109
Type: Neutral
Formula: C24H22N4O4S
SMILES:   SC1=Nc2c(ccc(c2)C(=O)NNC(=O)c2cc3c(cc2O)cccc3)C(=O)N1CC(C)C
InChI:   InChI=1/C24H22N4O4S/c1-13(2)12-28-23(32)17-8-7-16(10-19(17)25-24(28)33)21(30)26-27-22(31)18-9-14-5-3-4-6-15(14)11-20(18)29/h3-11,13,29H,12H2,1-2H3,(H,25,33)(H,26,30)(H,27,31)

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Potential Energy
Epot(MMFF94)=119.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -7.57508  SlogP: 3.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107151  Sterimol/B1: 2.48998  Sterimol/B2: 3.89928  Sterimol/B3: 4.33984
  Sterimol/B4: 6.1055  Sterimol/L: 23.5829 
 
 Surface and Volume Properties
  Accessible surface: 731.617  Positive charged surface: 404.971  Negative charged surface: 316.45  Volume: 416.125
  Hydrophobic surface: 482.249  Hydrophilic surface: 249.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.