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PUBCHEM-ZINC00692098

 MMsINC code: MMs02729167
Type: Neutral
Formula: C23H29N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2cc(NC(=O)C(CC)CC)ccc2)cc1
InChI:   InChI=1/C23H29N3O5S/c1-3-17(4-2)22(27)25-20-7-5-6-18(16-20)23(28)24-19-8-10-21(11-9-19)32(29,30)26-12-14-31-15-13-26/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.567 g/mol  logS: -5.20334  SlogP: 3.3345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265008  Sterimol/B1: 3.47725  Sterimol/B2: 3.85157  Sterimol/B3: 3.93454
  Sterimol/B4: 6.04995  Sterimol/L: 23.3571 
 
 Surface and Volume Properties
  Accessible surface: 745.402  Positive charged surface: 480.927  Negative charged surface: 264.476  Volume: 425.875
  Hydrophobic surface: 569.147  Hydrophilic surface: 176.255
 
 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.