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ANALYTICONDISCOVERY-ZINC04147985

 MMsINC code: MMs00029244
Type: Neutral
Formula: C22H26N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)C)c1ccccc1
InChI:   InChI=1/C22H26N4O6S/c1-16(27)25-11-12-26(33(30,31)18-8-4-3-5-9-18)20(15-25)21(28)24-19(22(29)32-2)13-17-7-6-10-23-14-17/h3-10,14,19-20H,11-13,15H2,1-2H3,(H,24,28)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.538 g/mol  logS: -2.67319  SlogP: 0.20347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275625  Sterimol/B1: 4.38618  Sterimol/B2: 4.77705  Sterimol/B3: 6.08551
  Sterimol/B4: 6.7383  Sterimol/L: 14.4078 
 
 Surface and Volume Properties
  Accessible surface: 682  Positive charged surface: 457.995  Negative charged surface: 224.006  Volume: 425.625
  Hydrophobic surface: 566.402  Hydrophilic surface: 115.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.