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MAYBRIDGE-ZINC00104295

 MMsINC code: MMs02132270
Type: Neutral
Formula: C14H18FN3S
SMILES:   S\1CC(=NN(C)/C/1=N/c1ccc(F)cc1)C(C)(C)C
InChI:   InChI=1/C14H18FN3S/c1-14(2,3)12-9-19-13(18(4)17-12)16-11-7-5-10(15)6-8-11/h5-8H,9H2,1-4H3/b16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -4.21812  SlogP: 3.8939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115668  Sterimol/B1: 2.2317  Sterimol/B2: 3.23339  Sterimol/B3: 4.33169
  Sterimol/B4: 6.66424  Sterimol/L: 14.144 
 
 Surface and Volume Properties
  Accessible surface: 491.021  Positive charged surface: 293.175  Negative charged surface: 197.846  Volume: 268
  Hydrophobic surface: 376.433  Hydrophilic surface: 114.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.