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IBS-ZINC02268118

 MMsINC code: MMs01819442
Type: Neutral
Formula: C24H19N5O2S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1c3c(nccc3)ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H19N5O2S/c1-16-11-13-17(14-12-16)32(30,31)29-24-23(27-21-7-2-3-8-22(21)28-24)26-20-10-4-9-19-18(20)6-5-15-25-19/h2-15H,1H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.515 g/mol  logS: -5.65122  SlogP: 5.03082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11394  Sterimol/B1: 2.39013  Sterimol/B2: 4.02904  Sterimol/B3: 7.02814
  Sterimol/B4: 8.46425  Sterimol/L: 17.8106 
 
 Surface and Volume Properties
  Accessible surface: 679.413  Positive charged surface: 368.604  Negative charged surface: 304.562  Volume: 397.625
  Hydrophobic surface: 546.675  Hydrophilic surface: 132.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.