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CHEMDIV-ZINC06868435

 MMsINC code: MMs01049601
Type: Neutral
Formula: C20H20FN5O2S
SMILES:   s1c2c(-n3c(nnc3CCCC(=O)Nc3ccc(F)cc3)N(CCC)C2=O)cc1
InChI:   InChI=1/C20H20FN5O2S/c1-2-11-25-19(28)18-15(10-12-29-18)26-16(23-24-20(25)26)4-3-5-17(27)22-14-8-6-13(21)7-9-14/h6-10,12H,2-5,11H2,1H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=73.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.09909  SlogP: 3.79947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624702  Sterimol/B1: 2.62487  Sterimol/B2: 3.69739  Sterimol/B3: 4.59431
  Sterimol/B4: 7.50527  Sterimol/L: 20.3904 
 
 Surface and Volume Properties
  Accessible surface: 669.61  Positive charged surface: 360.376  Negative charged surface: 309.234  Volume: 367.5
  Hydrophobic surface: 525.497  Hydrophilic surface: 144.113
 
 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.