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IBS-ZINC02213276

 MMsINC code: MMs01804726
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2ccccc2O)
cc1
InChI:   InChI=1/C22H24N4O5S/c1-14-12-26(13-15(2)31-14)32(29,30)17-9-7-16(8-10-17)23-22(28)20-11-19(24-25-20)18-5-3-4-6-21(18)27/h3-11,14-15,27H,12-13H2,1-2H3,(H,23,28)(H,24,25)/t14-,15+

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Potential Energy
Epot(MMFF94)=110.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -4.83652  SlogP: 2.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027689  Sterimol/B1: 2.44367  Sterimol/B2: 2.57573  Sterimol/B3: 5.58079
  Sterimol/B4: 7.07797  Sterimol/L: 22.8739 
 
 Surface and Volume Properties
  Accessible surface: 734.268  Positive charged surface: 435.28  Negative charged surface: 298.989  Volume: 406.75
  Hydrophobic surface: 490.476  Hydrophilic surface: 243.792
 
 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.