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IFLAB-ZINC04315726

 MMsINC code: MMs02039744
Type: Neutral
Formula: C21H22FN3OS
SMILES:   S(CCNC(=O)CCCc1ccccc1)c1[nH]c(cn1)-c1ccc(F)cc1
InChI:   InChI=1/C21H22FN3OS/c22-18-11-9-17(10-12-18)19-15-24-21(25-19)27-14-13-23-20(26)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-12,15H,4,7-8,13-14H2,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.491 g/mol  logS: -6.70148  SlogP: 4.44697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141901  Sterimol/B1: 3.13604  Sterimol/B2: 3.61715  Sterimol/B3: 3.61877
  Sterimol/B4: 4.38346  Sterimol/L: 25.4799 
 
 Surface and Volume Properties
  Accessible surface: 709.991  Positive charged surface: 425.057  Negative charged surface: 284.934  Volume: 368.625
  Hydrophobic surface: 580.547  Hydrophilic surface: 129.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.