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CHEMDIV-ZINC03022401

 MMsINC code: MMs00903175
Type: Neutral
Formula: C24H25FN4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1cc(ccc1F)C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C24H25FN4O4S/c1-2-33-21-8-4-3-7-20(21)27-24(30)18-10-11-19(25)22(17-18)34(31,32)29-15-13-28(14-16-29)23-9-5-6-12-26-23/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)=147.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.552 g/mol  logS: -4.86471  SlogP: 3.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950812  Sterimol/B1: 2.79978  Sterimol/B2: 3.79747  Sterimol/B3: 5.39478
  Sterimol/B4: 9.61093  Sterimol/L: 17.5576 
 
 Surface and Volume Properties
  Accessible surface: 752.627  Positive charged surface: 480.939  Negative charged surface: 271.688  Volume: 432.75
  Hydrophobic surface: 614.077  Hydrophilic surface: 138.55
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.