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IBS-ZINC01790254

 MMsINC code: MMs01775047
Type: Neutral
Formula: C24H20N4O3S
SMILES:   S(CC(=O)N\N=C/c1ccc(O)cc1)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C
InChI:   InChI=1/C24H20N4O3S/c1-16-6-2-5-9-21(16)28-23(31)19-7-3-4-8-20(19)26-24(28)32-15-22(30)27-25-14-17-10-12-18(29)13-11-17/h2-14,29H,15H2,1H3,(H,27,30)/b25-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.515 g/mol  logS: -6.93539  SlogP: 4.23202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657967  Sterimol/B1: 2.31243  Sterimol/B2: 5.00302  Sterimol/B3: 6.09638
  Sterimol/B4: 8.34161  Sterimol/L: 17.3045 
 
 Surface and Volume Properties
  Accessible surface: 715.995  Positive charged surface: 407.055  Negative charged surface: 308.94  Volume: 407
  Hydrophobic surface: 535.991  Hydrophilic surface: 180.004
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.