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CHEMDIV-ZINC06752238

 MMsINC code: MMs01015399
Type: Neutral
Formula: C23H25FN4OS
SMILES:   S(Cc1cc(F)ccc1)c1nc2c(n1CC(=O)NCCC=1CCCCC=1)cncc2
InChI:   InChI=1/C23H25FN4OS/c24-19-8-4-7-18(13-19)16-30-23-27-20-10-11-25-14-21(20)28(23)15-22(29)26-12-9-17-5-2-1-3-6-17/h4-5,7-8,10-11,13-14H,1-3,6,9,12,15-16H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.26639  SlogP: 5.4022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620679  Sterimol/B1: 2.66532  Sterimol/B2: 3.46992  Sterimol/B3: 4.44843
  Sterimol/B4: 11.9196  Sterimol/L: 17.7562 
 
 Surface and Volume Properties
  Accessible surface: 744.172  Positive charged surface: 500.8  Negative charged surface: 243.372  Volume: 404.75
  Hydrophobic surface: 627.478  Hydrophilic surface: 116.694
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.