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NCID-ZINC01760219

 MMsINC code: MMs02366833
Type: Neutral
Formula: C24H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc(c(-c2ccccc2O)c(n1)CC)-c1ccccc1)c1ccc(N)cc1
InChI:   InChI=1/C24H22N4O3S/c1-2-20-22(19-10-6-7-11-21(19)29)23(16-8-4-3-5-9-16)27-24(26-20)28-32(30,31)18-14-12-17(25)13-15-18/h3-15,29H,2,25H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.531 g/mol  logS: -7.24697  SlogP: 4.46157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193341  Sterimol/B1: 2.50697  Sterimol/B2: 4.15465  Sterimol/B3: 5.23272
  Sterimol/B4: 8.67515  Sterimol/L: 14.4941 
 
 Surface and Volume Properties
  Accessible surface: 666.221  Positive charged surface: 379.244  Negative charged surface: 284.535  Volume: 407.25
  Hydrophobic surface: 449.79  Hydrophilic surface: 216.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.