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PUBCHEM-ZINC02856043

 MMsINC code: MMs02941128
Type: Neutral
Formula: C21H27N3O6S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCCOC)C)c1ccc(OC)cc1)C
InChI:   InChI=1/C21H27N3O6S/c1-15(24(31(4,27)28)16-9-11-17(30-3)12-10-16)20(25)23-19-8-6-5-7-18(19)21(26)22-13-14-29-2/h5-12,15H,13-14H2,1-4H3,(H,22,26)(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.528 g/mol  logS: -3.96123  SlogP: 1.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830052  Sterimol/B1: 2.21236  Sterimol/B2: 4.8995  Sterimol/B3: 6.83197
  Sterimol/B4: 7.05516  Sterimol/L: 20.2379 
 
 Surface and Volume Properties
  Accessible surface: 729.491  Positive charged surface: 493.662  Negative charged surface: 235.829  Volume: 412.25
  Hydrophobic surface: 595.146  Hydrophilic surface: 134.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.