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CHEMDIV-ZINC06802959

 MMsINC code: MMs01030070
Type: Neutral
Formula: C20H22FN3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CCCC(=O)NCc1cc(F)ccc1
InChI:   InChI=1/C20H22FN3O2S/c1-13-9-14(2)23-20-19(13)24(18(26)12-27-20)8-4-7-17(25)22-11-15-5-3-6-16(21)10-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=99.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.479 g/mol  logS: -4.49734  SlogP: 3.63924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728481  Sterimol/B1: 2.16298  Sterimol/B2: 4.07413  Sterimol/B3: 6.39229
  Sterimol/B4: 6.70919  Sterimol/L: 18.8522 
 
 Surface and Volume Properties
  Accessible surface: 669.971  Positive charged surface: 399.407  Negative charged surface: 270.564  Volume: 359.875
  Hydrophobic surface: 528.964  Hydrophilic surface: 141.007
 
 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.