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PUBCHEM-ZINC06548511

MMsINC code: MMs03791617

Type: Tautomer
Formula: C21H16N2O3S
SMILES:   s1cccc1C(=O)C1C(N(Cc2ccccc2)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C21H16N2O3S/c24-19(16-7-4-12-27-16)17-18(15-8-10-22-11-9-15)23(21(26)20(17)25)13-14-5-2-1-3-6-14/h1-12,17-18H,13H2/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.07737  SlogP: 3.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186427  Sterimol/B1: 2.83027  Sterimol/B2: 3.07535  Sterimol/B3: 4.70002
  Sterimol/B4: 7.46923  Sterimol/L: 14.0624 
 
 Surface and Volume Properties
  Accessible surface: 531.098  Positive charged surface: 297.043  Negative charged surface: 234.054  Volume: 337.375
  Hydrophobic surface: 409.805  Hydrophilic surface: 121.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03791615
PUBCHEM-ZINC06548511