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PUBCHEM-ZINC00879843

 MMsINC code: MMs02740976
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H21N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24(18-7-3-2-4-8-18)16-21(25)23-15-17-6-5-13-22-14-17/h2-14H,15-16H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -3.85501  SlogP: 2.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830388  Sterimol/B1: 1.97453  Sterimol/B2: 3.44569  Sterimol/B3: 5.1038
  Sterimol/B4: 11.4198  Sterimol/L: 17.5133 
 
 Surface and Volume Properties
  Accessible surface: 678.251  Positive charged surface: 438.64  Negative charged surface: 239.61  Volume: 376.125
  Hydrophobic surface: 562.715  Hydrophilic surface: 115.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.