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CHEMDIV-ZINC02921231

 MMsINC code: MMs00891333
Type: Neutral
Formula: C26H27N3O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1
InChI:   InChI=1/C26H27N3O4S/c30-25(20-11-10-14-22(19-20)34(32,33)29-17-8-1-2-9-18-29)28-24-16-7-6-15-23(24)26(31)27-21-12-4-3-5-13-21/h3-7,10-16,19H,1-2,8-9,17-18H2,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.585 g/mol  logS: -6.19434  SlogP: 4.7559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627821  Sterimol/B1: 2.53758  Sterimol/B2: 3.52949  Sterimol/B3: 5.01258
  Sterimol/B4: 11.2578  Sterimol/L: 20.0436 
 
 Surface and Volume Properties
  Accessible surface: 744.498  Positive charged surface: 438.501  Negative charged surface: 305.997  Volume: 443.875
  Hydrophobic surface: 641.261  Hydrophilic surface: 103.237
 
 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.