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CHEMDIV-ZINC06816998

 MMsINC code: MMs01040384
Type: Neutral
Formula: C18H15F2N5O2S
SMILES:   s1c2c(-n3c(nnc3CCCC(=O)Nc3cc(F)c(F)cc3)N(C)C2=O)cc1
InChI:   InChI=1/C18H15F2N5O2S/c1-24-17(27)16-13(7-8-28-16)25-14(22-23-18(24)25)3-2-4-15(26)21-10-5-6-11(19)12(20)9-10/h5-9H,2-4H2,1H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.413 g/mol  logS: -4.86509  SlogP: 3.15837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868063  Sterimol/B1: 2.3787  Sterimol/B2: 2.91276  Sterimol/B3: 5.37013
  Sterimol/B4: 7.26054  Sterimol/L: 17.9826 
 
 Surface and Volume Properties
  Accessible surface: 610.334  Positive charged surface: 315.035  Negative charged surface: 295.299  Volume: 336.25
  Hydrophobic surface: 480.787  Hydrophilic surface: 129.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.