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PUBCHEM-ZINC04322163

 MMsINC code: MMs03113631
Type: Neutral
Formula: C12H9NO3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(=O)C
InChI:   InChI=1/C12H9NO3S/c1-8(14)13-10-6-2-4-9-5-3-7-11(12(9)10)17(13,15)16/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.274 g/mol  logS: -3.76767  SlogP: 1.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026593  Sterimol/B1: 3.05463  Sterimol/B2: 3.07765  Sterimol/B3: 4.53256
  Sterimol/B4: 5.51387  Sterimol/L: 12.0869 
 
 Surface and Volume Properties
  Accessible surface: 402.443  Positive charged surface: 181.413  Negative charged surface: 210.152  Volume: 207.75
  Hydrophobic surface: 307.548  Hydrophilic surface: 94.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.