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PUBCHEM-ZINC05929694

 MMsINC code: MMs03448611
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(=O)(=O)(NC(=O)Nc1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O3S/c1-11-6-8-14(9-7-11)21(19,20)17-15(18)16-13-5-3-4-12(2)10-13/h3-10H,1-2H3,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.54836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.42298  SlogP: 2.81384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129956  Sterimol/B1: 2.23143  Sterimol/B2: 3.58928  Sterimol/B3: 4.58966
  Sterimol/B4: 8.11442  Sterimol/L: 14.8097 
 
 Surface and Volume Properties
  Accessible surface: 537.477  Positive charged surface: 296.657  Negative charged surface: 240.82  Volume: 278.625
  Hydrophobic surface: 420.482  Hydrophilic surface: 116.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.