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CHEMBLOCK-ZINC04727880

 MMsINC code: MMs00574868
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   s1cccc1C(=O)N1CCC(NC2CC(=O)N(C2=O)c2ccc(F)cc2)CC1
InChI:   InChI=1/C20H20FN3O3S/c21-13-3-5-15(6-4-13)24-18(25)12-16(19(24)26)22-14-7-9-23(10-8-14)20(27)17-2-1-11-28-17/h1-6,11,14,16,22H,7-10,12H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=115.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -4.1545  SlogP: 2.4135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040396  Sterimol/B1: 2.76667  Sterimol/B2: 3.29301  Sterimol/B3: 4.89977
  Sterimol/B4: 5.65538  Sterimol/L: 20.5481 
 
 Surface and Volume Properties
  Accessible surface: 643.451  Positive charged surface: 345.264  Negative charged surface: 298.187  Volume: 351.875
  Hydrophobic surface: 520.826  Hydrophilic surface: 122.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.