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PUBCHEM-ZINC00672670

 MMsINC code: MMs02724767
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C21H21N3O3S/c1-15-8-13-20(16(2)14-15)24-28(26,27)19-11-9-18(10-12-19)23-21(25)22-17-6-4-3-5-7-17/h3-14,24H,1-2H3,(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.54828  SlogP: 4.74824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134332  Sterimol/B1: 2.35379  Sterimol/B2: 2.51716  Sterimol/B3: 6.59354
  Sterimol/B4: 8.27721  Sterimol/L: 17.6489 
 
 Surface and Volume Properties
  Accessible surface: 658.558  Positive charged surface: 368.126  Negative charged surface: 290.432  Volume: 366
  Hydrophobic surface: 525.225  Hydrophilic surface: 133.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.