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ENAMINE-ZINC03473249

 MMsINC code: MMs01462212
Type: Neutral
Formula: C12H15FN2O2S
SMILES:   S(CC(=O)NC(=O)NC(C)C)c1ccccc1F
InChI:   InChI=1/C12H15FN2O2S/c1-8(2)14-12(17)15-11(16)7-18-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.328 g/mol  logS: -3.75678  SlogP: 2.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219852  Sterimol/B1: 2.44763  Sterimol/B2: 3.06444  Sterimol/B3: 4.02491
  Sterimol/B4: 5.0383  Sterimol/L: 17.172 
 
 Surface and Volume Properties
  Accessible surface: 509.551  Positive charged surface: 296.11  Negative charged surface: 213.441  Volume: 245
  Hydrophobic surface: 339.334  Hydrophilic surface: 170.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.