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PUBCHEM-ZINC01049121

 MMsINC code: MMs02760762
Type: Neutral
Formula: C23H27N3O5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)cc1
InChI:   InChI=1/C23H27N3O5S/c1-16-4-8-19(9-5-16)26-15-17(13-22(26)27)23(28)25-18-6-10-21(11-7-18)32(29,30)24-14-20-3-2-12-31-20/h4-11,17,20,24H,2-3,12-15H2,1H3,(H,25,28)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.551 g/mol  logS: -4.27157  SlogP: 2.44392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245654  Sterimol/B1: 2.58212  Sterimol/B2: 4.10531  Sterimol/B3: 4.30737
  Sterimol/B4: 7.09729  Sterimol/L: 23.7831 
 
 Surface and Volume Properties
  Accessible surface: 761.386  Positive charged surface: 481.344  Negative charged surface: 280.043  Volume: 417.375
  Hydrophobic surface: 598.77  Hydrophilic surface: 162.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.