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ENAMINE-ZINC03310853

 MMsINC code: MMs01363848
Type: Neutral
Formula: C23H17N3OS2
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CSc1[nH]cc(n1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H17N3OS2/c27-22(15-28-23-24-14-17(25-23)16-8-2-1-3-9-16)26-18-10-4-6-12-20(18)29-21-13-7-5-11-19(21)26/h1-14H,15H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -8.32577  SlogP: 5.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280199  Sterimol/B1: 2.3579  Sterimol/B2: 4.12905  Sterimol/B3: 4.24433
  Sterimol/B4: 7.11376  Sterimol/L: 19.0084 
 
 Surface and Volume Properties
  Accessible surface: 632.132  Positive charged surface: 307.726  Negative charged surface: 324.407  Volume: 378.625
  Hydrophobic surface: 473.762  Hydrophilic surface: 158.37
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.