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CHEMDIV-ZINC06938120

 MMsINC code: MMs01065325
Type: Neutral
Formula: C20H19N3OS
SMILES:   S(C)c1nc(-c2ccccc2)c(cn1)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C20H19N3OS/c1-13-8-7-9-14(2)17(13)22-19(24)16-12-21-20(25-3)23-18(16)15-10-5-4-6-11-15/h4-12H,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -6.59699  SlogP: 4.73464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137471  Sterimol/B1: 2.42017  Sterimol/B2: 5.90878  Sterimol/B3: 5.98643
  Sterimol/B4: 6.30787  Sterimol/L: 15.8838 
 
 Surface and Volume Properties
  Accessible surface: 609.355  Positive charged surface: 351.124  Negative charged surface: 255.824  Volume: 338.25
  Hydrophobic surface: 532.275  Hydrophilic surface: 77.08
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.