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PUBCHEM-ZINC02876534

 MMsINC code: MMs02950710
Type: Neutral
Formula: C21H25N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCCOC)c1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C21H25N3O6S/c1-15(25)16-7-6-8-17(13-16)24(31(3,28)29)14-20(26)23-19-10-5-4-9-18(19)21(27)22-11-12-30-2/h4-10,13H,11-12,14H2,1-3H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.512 g/mol  logS: -3.89591  SlogP: 1.6701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140634  Sterimol/B1: 2.03579  Sterimol/B2: 4.84532  Sterimol/B3: 5.26777
  Sterimol/B4: 10.2645  Sterimol/L: 18.6276 
 
 Surface and Volume Properties
  Accessible surface: 730.23  Positive charged surface: 460.446  Negative charged surface: 269.784  Volume: 406.125
  Hydrophobic surface: 576.852  Hydrophilic surface: 153.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.