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ENAMINE-ZINC06881823

 MMsINC code: MMs01710274
Type: Neutral
Formula: C13H15F2N3S
SMILES:   S1CC(=NN=C1NC(C)(C)C)c1cc(F)c(F)cc1
InChI:   InChI=1/C13H15F2N3S/c1-13(2,3)16-12-18-17-11(7-19-12)8-4-5-9(14)10(15)6-8/h4-6H,7H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.346 g/mol  logS: -4.93209  SlogP: 3.1598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047586  Sterimol/B1: 2.12156  Sterimol/B2: 3.82566  Sterimol/B3: 4.85654
  Sterimol/B4: 4.88575  Sterimol/L: 15.3637 
 
 Surface and Volume Properties
  Accessible surface: 489.783  Positive charged surface: 264.333  Negative charged surface: 225.45  Volume: 253.625
  Hydrophobic surface: 358.88  Hydrophilic surface: 130.903
 
 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.