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ENAMINE-ZINC03234409

 MMsINC code: MMs01320918
Type: Neutral
Formula: C21H13N3O4S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(=O)Nc2cc3[nH]ncc3cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C21H13N3O4S/c25-20-15-3-1-2-4-18(15)29(27,28)19-9-12(6-8-16(19)20)21(26)23-14-7-5-13-11-22-24-17(13)10-14/h1-11H,(H,22,24)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.418 g/mol  logS: -6.02945  SlogP: 3.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191403  Sterimol/B1: 2.46136  Sterimol/B2: 3.82576  Sterimol/B3: 3.97084
  Sterimol/B4: 4.77695  Sterimol/L: 19.9753 
 
 Surface and Volume Properties
  Accessible surface: 612.123  Positive charged surface: 297.685  Negative charged surface: 309.24  Volume: 341.75
  Hydrophobic surface: 417.279  Hydrophilic surface: 194.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.