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CHEMDIV-ZINC02921251

 MMsINC code: MMs00891344
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C25H27N3O5S/c1-4-28(5-2)34(31,32)21-10-8-9-18(17-21)24(29)27-23-12-7-6-11-22(23)25(30)26-19-13-15-20(33-3)16-14-19/h6-17H,4-5H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -5.94322  SlogP: 4.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620493  Sterimol/B1: 2.43253  Sterimol/B2: 6.64445  Sterimol/B3: 7.6339
  Sterimol/B4: 7.77697  Sterimol/L: 19.1378 
 
 Surface and Volume Properties
  Accessible surface: 766.376  Positive charged surface: 461.343  Negative charged surface: 305.033  Volume: 445.375
  Hydrophobic surface: 607.771  Hydrophilic surface: 158.605
 
 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.