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CHEMDIV-ZINC02913059

 MMsINC code: MMs00889759
Type: Neutral
Formula: C23H24N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2c(nc(cc2C(=O)N2CCOCC2)-c2ncccc2)cc1
InChI:   InChI=1/C23H24N4O5S/c28-23(26-7-11-31-12-8-26)19-16-22(21-3-1-2-6-24-21)25-20-5-4-17(15-18(19)20)33(29,30)27-9-13-32-14-10-27/h1-6,15-16H,7-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.534 g/mol  logS: -3.61592  SlogP: 1.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748439  Sterimol/B1: 2.49026  Sterimol/B2: 3.61355  Sterimol/B3: 4.4765
  Sterimol/B4: 11.4173  Sterimol/L: 17.7647 
 
 Surface and Volume Properties
  Accessible surface: 710.49  Positive charged surface: 503.55  Negative charged surface: 202.465  Volume: 415.5
  Hydrophobic surface: 578.08  Hydrophilic surface: 132.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.