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CHEMDIV-ZINC03021733

 MMsINC code: MMs00902966
Type: Neutral
Formula: C20H18FN5O3S2
SMILES:   S(Cc1cc(F)ccc1)c1nc2[nH]c3c(cc(S(=O)(=O)N4CCOCC4)cc3)c2nn1
InChI:   InChI=1/C20H18FN5O3S2/c21-14-3-1-2-13(10-14)12-30-20-23-19-18(24-25-20)16-11-15(4-5-17(16)22-19)31(27,28)26-6-8-29-9-7-26/h1-5,10-11H,6-9,12H2,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=88.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.526 g/mol  logS: -7.0415  SlogP: 3.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309219  Sterimol/B1: 2.35446  Sterimol/B2: 3.92725  Sterimol/B3: 5.39456
  Sterimol/B4: 7.09583  Sterimol/L: 21.6985 
 
 Surface and Volume Properties
  Accessible surface: 696.813  Positive charged surface: 393.473  Negative charged surface: 297.479  Volume: 383.25
  Hydrophobic surface: 498.642  Hydrophilic surface: 198.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.