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ANALYTICONDISCOVERY-ZINC08296603

 MMsINC code: MMs00039472
Type: Neutral
Formula: C24H19N3O5S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1cc2OCOc2cc1
InChI:   InChI=1/C24H19N3O5S/c28-22(20-2-1-9-33-20)26-17-7-8-27-21(17)23(29)25-16-5-3-13(10-15(16)24(27)30)14-4-6-18-19(11-14)32-12-31-18/h1-6,9-11,17,21H,7-8,12H2,(H,25,29)(H,26,28)/t17-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.498 g/mol  logS: -6.25518  SlogP: 3.109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773759  Sterimol/B1: 3.2585  Sterimol/B2: 3.54794  Sterimol/B3: 5.08838
  Sterimol/B4: 8.50506  Sterimol/L: 20.5616 
 
 Surface and Volume Properties
  Accessible surface: 706.457  Positive charged surface: 375.23  Negative charged surface: 319.395  Volume: 398.875
  Hydrophobic surface: 521.747  Hydrophilic surface: 184.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.