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ENAMINE-ZINC04829184

 MMsINC code: MMs01554330
Type: Neutral
Formula: C18H22FN3O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H22FN3O2S/c1-4-5-15-10-16(23)22-18(21-15)25-12(3)17(24)20-11(2)13-6-8-14(19)9-7-13/h6-12H,4-5H2,1-3H3,(H,20,24)(H,21,22,23)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=25.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.62746  SlogP: 3.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602792  Sterimol/B1: 2.03554  Sterimol/B2: 3.48286  Sterimol/B3: 4.3261
  Sterimol/B4: 8.67522  Sterimol/L: 16.7326 
 
 Surface and Volume Properties
  Accessible surface: 636.474  Positive charged surface: 365.985  Negative charged surface: 270.489  Volume: 340.625
  Hydrophobic surface: 430.435  Hydrophilic surface: 206.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.