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CHEMDIV-ZINC04911120

 MMsINC code: MMs00964667
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1cccc1CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C23H21N3OS/c1-15-9-10-20(16(2)12-15)25-22-13-19(18-7-3-4-8-21(18)26-22)23(27)24-14-17-6-5-11-28-17/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -6.26009  SlogP: 5.85314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288029  Sterimol/B1: 3.37414  Sterimol/B2: 3.8404  Sterimol/B3: 4.32345
  Sterimol/B4: 8.72488  Sterimol/L: 17.6218 
 
 Surface and Volume Properties
  Accessible surface: 676.745  Positive charged surface: 370.188  Negative charged surface: 300.998  Volume: 376.75
  Hydrophobic surface: 609.839  Hydrophilic surface: 66.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.