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CHEMDIV-ZINC03635730

 MMsINC code: MMs00912646
Type: Neutral
Formula: C26H22N2O4S
SMILES:   S(=O)(=O)(Nc1c2c3C(=CC(=O)N(c3cc1)C)c1c(cccc1)C2=O)c1c(cc(cc
1C)C)C
InChI:   InChI=1/C26H22N2O4S/c1-14-11-15(2)26(16(3)12-14)33(31,32)27-20-9-10-21-23-19(13-22(29)28(21)4)17-7-5-6-8-18(17)25(30)24(20)23/h5-13,27H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.538 g/mol  logS: -6.7707  SlogP: 4.18245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251793  Sterimol/B1: 2.13833  Sterimol/B2: 5.99084  Sterimol/B3: 6.97923
  Sterimol/B4: 8.27818  Sterimol/L: 13.4436 
 
 Surface and Volume Properties
  Accessible surface: 651.959  Positive charged surface: 377.469  Negative charged surface: 274.489  Volume: 408.75
  Hydrophobic surface: 537.219  Hydrophilic surface: 114.74
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.