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IFLAB-ZINC04328200

 MMsINC code: MMs02042001
Type: Neutral
Formula: C18H21FN4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccc(F)cc1)NC(=O)C1CCCCC1
InChI:   InChI=1/C18H21FN4O2S2/c19-14-8-6-12(7-9-14)10-20-15(24)11-26-18-23-22-17(27-18)21-16(25)13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,20,24)(H,21,22,25)

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Potential Energy
Epot(MMFF94)=46.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -7.23829  SlogP: 3.8709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229159  Sterimol/B1: 2.46559  Sterimol/B2: 4.25942  Sterimol/B3: 4.82468
  Sterimol/B4: 5.71645  Sterimol/L: 22.196 
 
 Surface and Volume Properties
  Accessible surface: 686.61  Positive charged surface: 398.399  Negative charged surface: 288.211  Volume: 361.625
  Hydrophobic surface: 512.408  Hydrophilic surface: 174.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.