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IBS-ZINC02431183

 MMsINC code: MMs01861857
Type: Neutral
Formula: C23H26N4O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccc(cc2O
)C)cc1
InChI:   InChI=1/C23H26N4O5S/c1-14-4-9-19(22(28)10-14)20-11-21(26-25-20)23(29)24-17-5-7-18(8-6-17)33(30,31)27-12-15(2)32-16(3)13-27/h4-11,15-16,28H,12-13H2,1-3H3,(H,24,29)(H,25,26)/t15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.55 g/mol  logS: -5.31044  SlogP: 3.14092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204158  Sterimol/B1: 3.51202  Sterimol/B2: 4.12173  Sterimol/B3: 4.34324
  Sterimol/B4: 5.45825  Sterimol/L: 24.0874 
 
 Surface and Volume Properties
  Accessible surface: 768.794  Positive charged surface: 465.35  Negative charged surface: 303.444  Volume: 421.625
  Hydrophobic surface: 524.307  Hydrophilic surface: 244.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.