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ENAMINE-ZINC03181403

 MMsINC code: MMs01297777
Type: Neutral
Formula: C22H15N3OS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2snc3c2cccc3)cc1)C
InChI:   InChI=1/C22H15N3OS2/c1-13-6-11-18-19(12-13)27-22(24-18)14-7-9-15(10-8-14)23-21(26)20-16-4-2-3-5-17(16)25-28-20/h2-12H,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -7.90061  SlogP: 6.13372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00772261  Sterimol/B1: 2.42977  Sterimol/B2: 3.18593  Sterimol/B3: 4.29811
  Sterimol/B4: 5.1409  Sterimol/L: 21.9388 
 
 Surface and Volume Properties
  Accessible surface: 655.015  Positive charged surface: 353.563  Negative charged surface: 295.486  Volume: 360.25
  Hydrophobic surface: 567.175  Hydrophilic surface: 87.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.