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IFLAB-ZINC04328785

 MMsINC code: MMs02042162
Type: Neutral
Formula: C18H21FN4O2S2
SMILES:   s1c(nnc1SCC(=O)NC1CCCCC1)NC(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C18H21FN4O2S2/c19-13-8-6-12(7-9-13)10-15(24)21-17-22-23-18(27-17)26-11-16(25)20-14-4-2-1-3-5-14/h6-9,14H,1-5,10-11H2,(H,20,25)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=56.8922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.91638  SlogP: 3.39937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272939  Sterimol/B1: 2.45226  Sterimol/B2: 4.50982  Sterimol/B3: 4.93496
  Sterimol/B4: 6.31209  Sterimol/L: 21.4836 
 
 Surface and Volume Properties
  Accessible surface: 695.857  Positive charged surface: 412.601  Negative charged surface: 283.256  Volume: 361
  Hydrophobic surface: 524.089  Hydrophilic surface: 171.768
 
 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.