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CHEMBLOCK-ZINC01122624

MMsINC code: MMs00516802

Type: Neutral
Formula: C22H21N3O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C)c1ccc(OCC)cc1
InChI:   InChI=1/C22H21N3O3S/c1-3-28-19-7-9-20(10-8-19)29(26,27)24-18-6-4-5-17(14-18)21-15-25-12-11-16(2)13-22(25)23-21/h4-15,24H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.38073  SlogP: 4.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14483  Sterimol/B1: 2.01558  Sterimol/B2: 3.52216  Sterimol/B3: 5.59424
  Sterimol/B4: 10.1653  Sterimol/L: 16.3242 
 
 Surface and Volume Properties
  Accessible surface: 681.095  Positive charged surface: 387.414  Negative charged surface: 293.681  Volume: 379
  Hydrophobic surface: 543.545  Hydrophilic surface: 137.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.