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CHEMDIV-ZINC03040034

 MMsINC code: MMs00906824
Type: Ionized
Formula: C24H27FN3OS+
SMILES:   S(c1ccc(F)cc1)c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+]1CCCCC1
InChI:   InChI=1/C24H26FN3OS/c25-18-9-11-19(12-10-18)30-23-17-21(20-7-2-3-8-22(20)27-23)24(29)26-13-6-16-28-14-4-1-5-15-28/h2-3,7-12,17H,1,4-6,13-16H2,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.564 g/mol  logS: -6.40047  SlogP: 3.7138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575183  Sterimol/B1: 2.49943  Sterimol/B2: 3.26242  Sterimol/B3: 5.04139
  Sterimol/B4: 9.15731  Sterimol/L: 20.4663 
 
 Surface and Volume Properties
  Accessible surface: 728.679  Positive charged surface: 475.157  Negative charged surface: 248.635  Volume: 415.125
  Hydrophobic surface: 619.436  Hydrophilic surface: 109.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00906823
CHEMDIV-ZINC03040034