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ENAMINE-ZINC04987445

 MMsINC code: MMs01572729
Type: Neutral
Formula: C19H17F2N3O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C19H17F2N3O2S/c1-11(13-7-9-14(20)10-8-13)22-17(25)12(2)27-19-24-23-18(26-19)15-5-3-4-6-16(15)21/h3-12H,1-2H3,(H,22,25)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.426 g/mol  logS: -8.1599  SlogP: 4.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029319  Sterimol/B1: 2.23375  Sterimol/B2: 2.38027  Sterimol/B3: 5.31579
  Sterimol/B4: 6.3766  Sterimol/L: 20.8607 
 
 Surface and Volume Properties
  Accessible surface: 643.57  Positive charged surface: 317.567  Negative charged surface: 326.004  Volume: 343.375
  Hydrophobic surface: 484.021  Hydrophilic surface: 159.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.