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IFLAB-ZINC02709417

 MMsINC code: MMs01997933
Type: Neutral
Formula: C25H22N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(cc2)Cc2ccccc2)cc1
InChI:   InChI=1/C25H22N4O3S/c1-18-15-16-26-25(27-18)29-33(31,32)23-13-11-22(12-14-23)28-24(30)21-9-7-20(8-10-21)17-19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,28,30)(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.542 g/mol  logS: -6.95108  SlogP: 4.42889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511445  Sterimol/B1: 2.4456  Sterimol/B2: 2.50026  Sterimol/B3: 5.94004
  Sterimol/B4: 8.18521  Sterimol/L: 21.338 
 
 Surface and Volume Properties
  Accessible surface: 750.17  Positive charged surface: 423.582  Negative charged surface: 326.589  Volume: 422.25
  Hydrophobic surface: 605.07  Hydrophilic surface: 145.1
 
 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.