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IFLAB-ZINC04263898

 MMsINC code: MMs02032084
Type: Neutral
Formula: C16H9N3O3S
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc2c(cc1)C(=O)NC2=O
InChI:   InChI=1/C16H9N3O3S/c20-14(8-1-4-12-13(5-8)23-7-17-12)18-9-2-3-10-11(6-9)16(22)19-15(10)21/h1-7H,(H,18,20)(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.332 g/mol  logS: -4.69582  SlogP: 2.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122615  Sterimol/B1: 2.25727  Sterimol/B2: 3.05674  Sterimol/B3: 3.20729
  Sterimol/B4: 5.86098  Sterimol/L: 17.7702 
 
 Surface and Volume Properties
  Accessible surface: 515.363  Positive charged surface: 264.62  Negative charged surface: 250.743  Volume: 270.625
  Hydrophobic surface: 285.338  Hydrophilic surface: 230.025
 
 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.