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PUBCHEM-ZINC06892131

 MMsINC code: MMs03893007
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   s1cc(nc1C(OCC)=O)-c1n(CCc2ccc(F)cc2)c(C)c(c1)C(=O)N
InChI:   InChI=1/C20H20FN3O3S/c1-3-27-20(26)19-23-16(11-28-19)17-10-15(18(22)25)12(2)24(17)9-8-13-4-6-14(21)7-5-13/h4-7,10-11H,3,8-9H2,1-2H3,(H2,22,25)

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Potential Energy
Epot(MMFF94)=86.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -4.18634  SlogP: 3.84379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196074  Sterimol/B1: 2.82316  Sterimol/B2: 2.95845  Sterimol/B3: 5.99052
  Sterimol/B4: 9.60008  Sterimol/L: 17.2351 
 
 Surface and Volume Properties
  Accessible surface: 667.562  Positive charged surface: 361.212  Negative charged surface: 306.35  Volume: 361.25
  Hydrophobic surface: 469.803  Hydrophilic surface: 197.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.