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IFLAB-ZINC01078408

 MMsINC code: MMs01983160
Type: Neutral
Formula: C21H15NO3S
SMILES:   S(=O)(=O)(NC(=O)c1c2c(ccc1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H15NO3S/c23-21(20-11-5-9-16-7-3-4-10-19(16)20)22-26(24,25)18-13-12-15-6-1-2-8-17(15)14-18/h1-14H,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.421 g/mol  logS: -7.33372  SlogP: 4.1117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123884  Sterimol/B1: 2.75465  Sterimol/B2: 3.46294  Sterimol/B3: 6.32489
  Sterimol/B4: 6.77712  Sterimol/L: 15.2613 
 
 Surface and Volume Properties
  Accessible surface: 586.531  Positive charged surface: 263.75  Negative charged surface: 300.13  Volume: 326.25
  Hydrophobic surface: 499.436  Hydrophilic surface: 87.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.