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IFLAB-ZINC04517702

 MMsINC code: MMs02057213
Type: Neutral
Formula: C16H14N2O3S3
SMILES:   s1c2cc(NC(=O)c3ccccc3S(=O)(=O)C)ccc2nc1SC
InChI:   InChI=1/C16H14N2O3S3/c1-22-16-18-12-8-7-10(9-13(12)23-16)17-15(19)11-5-3-4-6-14(11)24(2,20)21/h3-9H,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.497 g/mol  logS: -5.80381  SlogP: 3.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033686  Sterimol/B1: 3.45487  Sterimol/B2: 3.71251  Sterimol/B3: 4.63536
  Sterimol/B4: 4.83041  Sterimol/L: 18.4188 
 
 Surface and Volume Properties
  Accessible surface: 586.222  Positive charged surface: 271.755  Negative charged surface: 314.466  Volume: 317.125
  Hydrophobic surface: 445.017  Hydrophilic surface: 141.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.