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CHEMDIV-ZINC02948724

 MMsINC code: MMs00896913
Type: Neutral
Formula: C21H22FN3S
SMILES:   S(Cc1ccccc1F)c1nc(NC2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C21H22FN3S/c22-18-12-6-4-8-15(18)14-26-21-24-19-13-7-5-11-17(19)20(25-21)23-16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.492 g/mol  logS: -7.3993  SlogP: 6.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640075  Sterimol/B1: 2.42827  Sterimol/B2: 3.81451  Sterimol/B3: 5.09059
  Sterimol/B4: 9.32977  Sterimol/L: 16.6494 
 
 Surface and Volume Properties
  Accessible surface: 646.704  Positive charged surface: 393.468  Negative charged surface: 247.843  Volume: 354
  Hydrophobic surface: 574.919  Hydrophilic surface: 71.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.