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NIH-ZINC04037421

 MMsINC code: MMs02528014
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2[nH]nc(c2)-c2cc(C)c(cc2O)C)
cc1
InChI:   InChI=1/C22H24N4O5S/c1-14-11-18(21(27)12-15(14)2)19-13-20(25-24-19)22(28)23-16-3-5-17(6-4-16)32(29,30)26-7-9-31-10-8-26/h3-6,11-13,27H,7-10H2,1-2H3,(H,23,28)(H,24,25)

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Potential Energy
Epot(MMFF94)=114.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -5.12994  SlogP: 2.67234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190357  Sterimol/B1: 2.4704  Sterimol/B2: 3.03072  Sterimol/B3: 4.88117
  Sterimol/B4: 5.77006  Sterimol/L: 22.8655 
 
 Surface and Volume Properties
  Accessible surface: 730.908  Positive charged surface: 456.655  Negative charged surface: 274.253  Volume: 406.5
  Hydrophobic surface: 525.06  Hydrophilic surface: 205.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.