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ENAMINE-ZINC03211669

 MMsINC code: MMs01307862
Type: Neutral
Formula: C12H12FN3O2S
SMILES:   S(C=1C(=O)N(C)C(=O)N(C)C=1N)c1ccc(F)cc1
InChI:   InChI=1/C12H12FN3O2S/c1-15-10(14)9(11(17)16(2)12(15)18)19-8-5-3-7(13)4-6-8/h3-6H,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -3.42346  SlogP: 1.5694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11722  Sterimol/B1: 2.89466  Sterimol/B2: 3.10992  Sterimol/B3: 4.61625
  Sterimol/B4: 6.34498  Sterimol/L: 12.948 
 
 Surface and Volume Properties
  Accessible surface: 468.564  Positive charged surface: 288.187  Negative charged surface: 180.377  Volume: 239.5
  Hydrophobic surface: 329.462  Hydrophilic surface: 139.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.