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PUBCHEM-ZINC03654283

 MMsINC code: MMs03034948
Type: Neutral
Formula: C15H12N2O3S
SMILES:   S(=O)(=O)(c1c2c([nH]c1C(=O)N)cccc2)c1ccccc1
InChI:   InChI=1/C15H12N2O3S/c16-15(18)13-14(11-8-4-5-9-12(11)17-13)21(19,20)10-6-2-1-3-7-10/h1-9,17H,(H2,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.338 g/mol  logS: -4.04437  SlogP: 2.0996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126285  Sterimol/B1: 2.16902  Sterimol/B2: 3.44555  Sterimol/B3: 5.41948
  Sterimol/B4: 7.19631  Sterimol/L: 12.9643 
 
 Surface and Volume Properties
  Accessible surface: 478.296  Positive charged surface: 239.512  Negative charged surface: 233.562  Volume: 259.875
  Hydrophobic surface: 326.309  Hydrophilic surface: 151.987
 
 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.