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PUBCHEM-ZINC03654313

 MMsINC code: MMs03034958
Type: Neutral
Formula: C15H12N2O3S
SMILES:   S(=O)(=O)(n1c2c(cc1C(=O)N)cccc2)c1ccccc1
InChI:   InChI=1/C15H12N2O3S/c16-15(18)14-10-11-6-4-5-9-13(11)17(14)21(19,20)12-7-2-1-3-8-12/h1-10H,(H2,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.338 g/mol  logS: -4.02078  SlogP: 1.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129649  Sterimol/B1: 2.15599  Sterimol/B2: 3.43569  Sterimol/B3: 5.35146
  Sterimol/B4: 7.24625  Sterimol/L: 12.8443 
 
 Surface and Volume Properties
  Accessible surface: 473.207  Positive charged surface: 231.406  Negative charged surface: 236.52  Volume: 260.25
  Hydrophobic surface: 341.316  Hydrophilic surface: 131.891
 
 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.