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IBS-ZINC02423521

MMsINC code: MMs01859284

Type: Neutral
Formula: C23H18N6O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(\N=C\c2ccncc2)c1N)cccc3)c1ccc(OC)cc1
InChI:   InChI=1/C23H18N6O3S/c1-32-16-6-8-17(9-7-16)33(30,31)21-20-23(28-19-5-3-2-4-18(19)27-20)29(22(21)24)26-14-15-10-12-25-13-11-15/h2-14H,24H2,1H3/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=157.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.502 g/mol  logS: -5.34248  SlogP: 3.2853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105237  Sterimol/B1: 2.57295  Sterimol/B2: 4.01316  Sterimol/B3: 6.77436
  Sterimol/B4: 9.59602  Sterimol/L: 18.8702 
 
 Surface and Volume Properties
  Accessible surface: 719.03  Positive charged surface: 443.16  Negative charged surface: 275.87  Volume: 405.375
  Hydrophobic surface: 558.627  Hydrophilic surface: 160.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.