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CHEMBLOCK-ZINC01428912

 MMsINC code: MMs00522664
Type: Neutral
Formula: C24H17N3O2S
SMILES:   S(c1ccccc1C(=O)Nc1ccc(cc1)-c1oc(nc1)C)c1ccccc1C#N
InChI:   InChI=1/C24H17N3O2S/c1-16-26-15-21(29-16)17-10-12-19(13-11-17)27-24(28)20-7-3-5-9-23(20)30-22-8-4-2-6-18(22)14-25/h2-13,15H,1H3,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.485 g/mol  logS: -7.75306  SlogP: 5.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352897  Sterimol/B1: 2.40268  Sterimol/B2: 3.00545  Sterimol/B3: 5.46582
  Sterimol/B4: 8.5278  Sterimol/L: 20.3359 
 
 Surface and Volume Properties
  Accessible surface: 696.919  Positive charged surface: 385.153  Negative charged surface: 311.765  Volume: 385.375
  Hydrophobic surface: 549.779  Hydrophilic surface: 147.14
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.