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PUBCHEM-ZINC01470343

 MMsINC code: MMs02810606
Type: Tautomer
Formula: C19H14N2O3S2
SMILES:   s1cccc1/C(/O)=C\1/C(N(C(=O)C/1=O)c1sccn1)c1ccc(cc1)C
InChI:   InChI=1/C19H14N2O3S2/c1-11-4-6-12(7-5-11)15-14(16(22)13-3-2-9-25-13)17(23)18(24)21(15)19-20-8-10-26-19/h2-10,15,22H,1H3/b16-14-/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -5.43842  SlogP: 4.23482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.240332  Sterimol/B1: 2.25426  Sterimol/B2: 3.00604  Sterimol/B3: 5.73513
  Sterimol/B4: 9.61859  Sterimol/L: 14.2613 
 
 Surface and Volume Properties
  Accessible surface: 557.054  Positive charged surface: 301.885  Negative charged surface: 255.169  Volume: 331.5
  Hydrophobic surface: 424.006  Hydrophilic surface: 133.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02810603
PUBCHEM-ZINC01470343