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PUBCHEM-ZINC01073448

 MMsINC code: MMs02764354
Type: Neutral
Formula: C27H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(cc2)C)c
c1
InChI:   InChI=1/C27H25N3O3S/c1-19-8-10-20(11-9-19)26-18-24(23-6-2-3-7-25(23)29-26)27(31)28-21-12-14-22(15-13-21)34(32,33)30-16-4-5-17-30/h2-3,6-15,18H,4-5,16-17H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.581 g/mol  logS: -7.27845  SlogP: 5.24702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400592  Sterimol/B1: 2.2781  Sterimol/B2: 4.22853  Sterimol/B3: 4.57411
  Sterimol/B4: 12.2527  Sterimol/L: 19.5094 
 
 Surface and Volume Properties
  Accessible surface: 768.246  Positive charged surface: 436.427  Negative charged surface: 321.473  Volume: 438.625
  Hydrophobic surface: 663.586  Hydrophilic surface: 104.66
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.