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CHEMDIV-ZINC04923658

 MMsINC code: MMs00968409
Type: Neutral
Formula: C23H19N3OS
SMILES:   S(CC(=O)Nc1cc2c(nc1)cccc2)c1c2CCCc2nc2c1cccc2
InChI:   InChI=1/C23H19N3OS/c27-22(25-16-12-15-6-1-3-9-19(15)24-13-16)14-28-23-17-7-2-4-10-20(17)26-21-11-5-8-18(21)23/h1-4,6-7,9-10,12-13H,5,8,11,14H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.491 g/mol  logS: -6.15338  SlogP: 5.00244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045641  Sterimol/B1: 2.23331  Sterimol/B2: 5.23289  Sterimol/B3: 5.30849
  Sterimol/B4: 6.6243  Sterimol/L: 18.7115 
 
 Surface and Volume Properties
  Accessible surface: 651.575  Positive charged surface: 401.846  Negative charged surface: 240.406  Volume: 365.25
  Hydrophobic surface: 546.055  Hydrophilic surface: 105.52
 
 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.