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PUBCHEM-ZINC00281838

 MMsINC code: MMs02650122
Type: Neutral
Formula: C15H11N3O2S2
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(=O)Nc1sccn1
InChI:   InChI=1/C15H11N3O2S2/c19-13(18-15-16-6-8-22-15)10-3-1-4-11(9-10)17-14(20)12-5-2-7-21-12/h1-9H,(H,17,20)(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.404 g/mol  logS: -4.6029  SlogP: 3.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00875875  Sterimol/B1: 2.46323  Sterimol/B2: 2.53269  Sterimol/B3: 3.18185
  Sterimol/B4: 8.14516  Sterimol/L: 18.3758 
 
 Surface and Volume Properties
  Accessible surface: 546.866  Positive charged surface: 261.339  Negative charged surface: 285.527  Volume: 280.25
  Hydrophobic surface: 435.903  Hydrophilic surface: 110.963
 
 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.