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PUBCHEM-ZINC06547164

 MMsINC code: MMs03790389
Type: Neutral
Formula: C22H22FN5O5S2
SMILES:   s1cccc1C(N(C(=O)c1snc(C(=O)N)c1N)Cc1ccc(F)cc1)C(=O)NCC(OCC)=
O
InChI:   InChI=1/C22H22FN5O5S2/c1-2-33-15(29)10-26-21(31)18(14-4-3-9-34-14)28(11-12-5-7-13(23)8-6-12)22(32)19-16(24)17(20(25)30)27-35-19/h3-9,18H,2,10-11,24H2,1H3,(H2,25,30)(H,26,31)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=149.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.578 g/mol  logS: -4.95071  SlogP: 2.4497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0942715  Sterimol/B1: 3.62039  Sterimol/B2: 4.24863  Sterimol/B3: 4.83773
  Sterimol/B4: 9.06454  Sterimol/L: 20.5902 
 
 Surface and Volume Properties
  Accessible surface: 738.765  Positive charged surface: 444.716  Negative charged surface: 294.048  Volume: 435.125
  Hydrophobic surface: 459.927  Hydrophilic surface: 278.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.