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ANALYTICONDISCOVERY-ZINC04236534

 MMsINC code: MMs00032417
Type: Neutral
Formula: C23H22N4O4S
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(NC(=O)c2ccncc2)C1=O)c1ccccc1
InChI:   InChI=1/C23H22N4O4S/c28-22(17-8-10-24-11-9-17)25-20-6-7-21-18-12-16(14-27(21)23(20)29)13-26(15-18)32(30,31)19-4-2-1-3-5-19/h1-11,16,18H,12-15H2,(H,25,28)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.519 g/mol  logS: -3.67119  SlogP: 1.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102116  Sterimol/B1: 2.36665  Sterimol/B2: 3.60208  Sterimol/B3: 4.96999
  Sterimol/B4: 8.33523  Sterimol/L: 19.3933 
 
 Surface and Volume Properties
  Accessible surface: 669.997  Positive charged surface: 427.431  Negative charged surface: 242.565  Volume: 399.25
  Hydrophobic surface: 560.87  Hydrophilic surface: 109.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.