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PUBCHEM-ZINC04780351

 MMsINC code: MMs03170420
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S1CC(N(C(=O)CC)C1c1cc(OC)c(OC)cc1)C(=O)NCc1ncccc1
InChI:   InChI=1/C21H25N3O4S/c1-4-19(25)24-16(20(26)23-12-15-7-5-6-10-22-15)13-29-21(24)14-8-9-17(27-2)18(11-14)28-3/h5-11,16,21H,4,12-13H2,1-3H3,(H,23,26)/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -3.59161  SlogP: 3.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198712  Sterimol/B1: 1.9934  Sterimol/B2: 2.4589  Sterimol/B3: 8.13447
  Sterimol/B4: 8.86395  Sterimol/L: 18.2296 
 
 Surface and Volume Properties
  Accessible surface: 698.364  Positive charged surface: 517.066  Negative charged surface: 181.298  Volume: 390.75
  Hydrophobic surface: 562.29  Hydrophilic surface: 136.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.