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IBS-ZINC02467191

 MMsINC code: MMs01869229
Type: Neutral
Formula: C22H15N3O2S
SMILES:   S(CC(=O)Nc1c2c(ccc1)cccc2)c1ncnc2c1oc1c2cccc1
InChI:   InChI=1/C22H15N3O2S/c26-19(25-17-10-5-7-14-6-1-2-8-15(14)17)12-28-22-21-20(23-13-24-22)16-9-3-4-11-18(16)27-21/h1-11,13H,12H2,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.447 g/mol  logS: -8.75552  SlogP: 5.26  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00867127  Sterimol/B1: 2.097  Sterimol/B2: 3.43298  Sterimol/B3: 3.88872
  Sterimol/B4: 6.40319  Sterimol/L: 20.9332 
 
 Surface and Volume Properties
  Accessible surface: 639.051  Positive charged surface: 358.763  Negative charged surface: 264.924  Volume: 351.125
  Hydrophobic surface: 497.898  Hydrophilic surface: 141.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.