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CHEMDIV-ZINC06816970

 MMsINC code: MMs01040375
Type: Neutral
Formula: C18H15F2N5O2S
SMILES:   s1c2c(-n3c(nnc3CCCC(=O)Nc3ccc(F)cc3F)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)21-12-6-5-10(19)9-11(12)20/h5-9H,2-4H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=75.9771 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: 0.0872632  Sterimol/B1: 2.39036  Sterimol/B2: 2.95676  Sterimol/B3: 5.33361
  Sterimol/B4: 7.27378  Sterimol/L: 17.9857 
 
 Surface and Volume Properties
  Accessible surface: 608.541  Positive charged surface: 313.596  Negative charged surface: 294.945  Volume: 333.875
  Hydrophobic surface: 480.75  Hydrophilic surface: 127.791
 
 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.