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CHEMDIV-ZINC02921884

 MMsINC code: MMs00891482
Type: Neutral
Formula: C24H19ClFN3O3S2
SMILES:   Clc1ccc(nc1)N1C(=O)c2c3CCCCc3sc2N=C1SCC(=O)c1ccc(OC)cc1F
InChI:   InChI=1/C24H19ClFN3O3S2/c1-32-14-7-8-15(17(26)10-14)18(30)12-33-24-28-22-21(16-4-2-3-5-19(16)34-22)23(31)29(24)20-9-6-13(25)11-27-20/h6-11H,2-5,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.017 g/mol  logS: -8.243  SlogP: 6.08694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229804  Sterimol/B1: 3.53969  Sterimol/B2: 3.747  Sterimol/B3: 4.2922
  Sterimol/B4: 11.3428  Sterimol/L: 20.3175 
 
 Surface and Volume Properties
  Accessible surface: 767.039  Positive charged surface: 444.511  Negative charged surface: 322.528  Volume: 437.75
  Hydrophobic surface: 663.876  Hydrophilic surface: 103.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.