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PHARMEK-ZINC00495681

 MMsINC code: MMs02617860
Type: Neutral
Formula: C16H13N3O4S
SMILES:   S(=O)(=O)(N\N=C/1\Oc2c(C=C\1C(=O)N)cccc2)c1ccccc1
InChI:   InChI=1/C16H13N3O4S/c17-15(20)13-10-11-6-4-5-9-14(11)23-16(13)18-19-24(21,22)12-7-2-1-3-8-12/h1-10,19H,(H2,17,20)/b18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -5.1808  SlogP: 1.2397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114042  Sterimol/B1: 2.9565  Sterimol/B2: 3.38031  Sterimol/B3: 4.69933
  Sterimol/B4: 8.02394  Sterimol/L: 13.8741 
 
 Surface and Volume Properties
  Accessible surface: 560.88  Positive charged surface: 280.486  Negative charged surface: 280.394  Volume: 292.875
  Hydrophobic surface: 379.381  Hydrophilic surface: 181.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.