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CHEMSTAR-ZINC04017661

 MMsINC code: MMs01088233
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(=O)(=O)(N\N=C(/C)\c1ccccc1O)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O3S/c1-11-7-9-13(10-8-11)21(19,20)17-16-12(2)14-5-3-4-6-15(14)18/h3-10,17-18H,1-2H3/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.93077  SlogP: 2.40312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113819  Sterimol/B1: 2.54411  Sterimol/B2: 2.68907  Sterimol/B3: 5.52501
  Sterimol/B4: 7.38247  Sterimol/L: 14.5171 
 
 Surface and Volume Properties
  Accessible surface: 527.495  Positive charged surface: 285.054  Negative charged surface: 242.44  Volume: 279.625
  Hydrophobic surface: 419.807  Hydrophilic surface: 107.688
 
 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.