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CHEMDIV-ZINC03022781

 MMsINC code: MMs00903341
Type: Neutral
Formula: C24H25FN4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1cc(C(=O)Nc2ccc(cc2)CC)c(F)cc1
InChI:   InChI=1/C24H25FN4O3S/c1-2-18-6-8-19(9-7-18)27-24(30)21-17-20(10-11-22(21)25)33(31,32)29-15-13-28(14-16-29)23-5-3-4-12-26-23/h3-12,17H,2,13-16H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.553 g/mol  logS: -5.47626  SlogP: 3.54627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120389  Sterimol/B1: 4.12056  Sterimol/B2: 4.4447  Sterimol/B3: 5.44866
  Sterimol/B4: 8.32133  Sterimol/L: 17.0093 
 
 Surface and Volume Properties
  Accessible surface: 734.604  Positive charged surface: 457.625  Negative charged surface: 276.979  Volume: 424.5
  Hydrophobic surface: 601.813  Hydrophilic surface: 132.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.