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ENAMINE-ZINC05210589

 MMsINC code: MMs01597148
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(C(C(=O)NC(C)c1ccc(F)cc1)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C20H20FN3O2S/c1-12-4-6-16(7-5-12)19-23-24-20(26-19)27-14(3)18(25)22-13(2)15-8-10-17(21)11-9-15/h4-11,13-14H,1-3H3,(H,22,25)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=70.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -8.33884  SlogP: 4.63762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392859  Sterimol/B1: 3.3629  Sterimol/B2: 4.16442  Sterimol/B3: 4.32705
  Sterimol/B4: 5.00669  Sterimol/L: 21.1371 
 
 Surface and Volume Properties
  Accessible surface: 670.663  Positive charged surface: 346.753  Negative charged surface: 323.91  Volume: 356
  Hydrophobic surface: 508.913  Hydrophilic surface: 161.75
 
 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.