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CHEMDIV-ZINC04790890

 MMsINC code: MMs00956003
Type: Neutral
Formula: C24H27FN4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
NCCOC
InChI:   InChI=1/C24H27FN4O5S/c1-34-15-10-26-23(30)17-28-16-22(18-6-2-3-7-19(18)24(28)31)35(32,33)29-13-11-27(12-14-29)21-9-5-4-8-20(21)25/h2-9,16H,10-15,17H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.567 g/mol  logS: -4.25036  SlogP: 1.4945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179306  Sterimol/B1: 4.52101  Sterimol/B2: 4.93803  Sterimol/B3: 5.72476
  Sterimol/B4: 7.72854  Sterimol/L: 17.0352 
 
 Surface and Volume Properties
  Accessible surface: 755.227  Positive charged surface: 501.059  Negative charged surface: 254.168  Volume: 445.25
  Hydrophobic surface: 615.612  Hydrophilic surface: 139.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.