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ENAMINE-ZINC05021272

 MMsINC code: MMs01576903
Type: Neutral
Formula: C21H22FN3O2S
SMILES:   S(Cc1ccc(F)cc1)c1nnc(n1CC1OCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22FN3O2S/c1-26-18-10-6-16(7-11-18)20-23-24-21(25(20)13-19-3-2-12-27-19)28-14-15-4-8-17(22)9-5-15/h4-11,19H,2-3,12-14H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=91.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -6.99447  SlogP: 5.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423186  Sterimol/B1: 2.99728  Sterimol/B2: 3.39035  Sterimol/B3: 3.62458
  Sterimol/B4: 8.20703  Sterimol/L: 20.6315 
 
 Surface and Volume Properties
  Accessible surface: 667.961  Positive charged surface: 430.902  Negative charged surface: 237.059  Volume: 372
  Hydrophobic surface: 594.09  Hydrophilic surface: 73.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.