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PUBCHEM-ZINC02179261

MMsINC code: MMs02881877

Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCC=C)c1ccc(cc1C)C)C
InChI:   InChI=1/C21H25N3O4S/c1-5-12-22-21(26)17-8-6-7-9-18(17)23-20(25)14-24(29(4,27)28)19-11-10-15(2)13-16(19)3/h5-11,13H,1,12,14H2,2-4H3,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.57162  SlogP: 2.62394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182052  Sterimol/B1: 2.31611  Sterimol/B2: 2.51043  Sterimol/B3: 7.21195
  Sterimol/B4: 8.90281  Sterimol/L: 16.9997 
 
 Surface and Volume Properties
  Accessible surface: 693.05  Positive charged surface: 396.684  Negative charged surface: 296.367  Volume: 390.75
  Hydrophobic surface: 526.612  Hydrophilic surface: 166.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.