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PUBCHEM-ZINC01126533

 MMsINC code: MMs02775579
Type: Neutral
Formula: C25H20N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C(=C\c2ccccc2)\c2ccccc2)cc1
InChI:   InChI=1/C25H20N4O3S/c30-24(23(20-10-5-2-6-11-20)18-19-8-3-1-4-9-19)28-21-12-14-22(15-13-21)33(31,32)29-25-26-16-7-17-27-25/h1-18H,(H,28,30)(H,26,27,29)/b23-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.526 g/mol  logS: -6.80462  SlogP: 4.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446917  Sterimol/B1: 3.77231  Sterimol/B2: 3.8326  Sterimol/B3: 4.96489
  Sterimol/B4: 6.31433  Sterimol/L: 20.0073 
 
 Surface and Volume Properties
  Accessible surface: 718.606  Positive charged surface: 414.011  Negative charged surface: 304.595  Volume: 417.375
  Hydrophobic surface: 572.403  Hydrophilic surface: 146.203
 
 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.