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PUBCHEM-ZINC00958035

 MMsINC code: MMs02744345
Type: Neutral
Formula: C26H23N3O3S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1
InChI:   InChI=1/C26H23N3O3S/c30-26(24-11-5-4-10-21(24)14-13-20-8-2-1-3-9-20)28-22-15-17-23(18-16-22)33(31,32)29-25-12-6-7-19-27-25/h1-12,15-19H,13-14H2,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.554 g/mol  logS: -6.56113  SlogP: 4.91984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385737  Sterimol/B1: 2.51676  Sterimol/B2: 3.46911  Sterimol/B3: 3.65537
  Sterimol/B4: 11.3826  Sterimol/L: 18.9441 
 
 Surface and Volume Properties
  Accessible surface: 738.4  Positive charged surface: 397.891  Negative charged surface: 340.509  Volume: 427.5
  Hydrophobic surface: 630.707  Hydrophilic surface: 107.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.