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PUBCHEM-ZINC00702492

 MMsINC code: MMs02731243
Type: Neutral
Formula: C24H24FN3O3S
SMILES:   s1c2c(CCCC2)c(C(=O)NCc2cccnc2)c1NC(=O)C(Oc1ccc(F)cc1)C
InChI:   InChI=1/C24H24FN3O3S/c1-15(31-18-10-8-17(25)9-11-18)22(29)28-24-21(19-6-2-3-7-20(19)32-24)23(30)27-14-16-5-4-12-26-13-16/h4-5,8-13,15H,2-3,6-7,14H2,1H3,(H,27,30)(H,28,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.538 g/mol  logS: -5.76359  SlogP: 4.76334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799167  Sterimol/B1: 2.17784  Sterimol/B2: 5.49452  Sterimol/B3: 5.76869
  Sterimol/B4: 8.9699  Sterimol/L: 18.1082 
 
 Surface and Volume Properties
  Accessible surface: 751.419  Positive charged surface: 473.395  Negative charged surface: 278.024  Volume: 412.875
  Hydrophobic surface: 641.159  Hydrophilic surface: 110.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.