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OTAVA-ZINC01314566

 MMsINC code: MMs02560666
Type: Neutral
Formula: C13H14FN3O2S
SMILES:   S1\C(=N\C)\N(C)C(=O)C1CC(=O)Nc1ccccc1F
InChI:   InChI=1/C13H14FN3O2S/c1-15-13-17(2)12(19)10(20-13)7-11(18)16-9-6-4-3-5-8(9)14/h3-6,10H,7H2,1-2H3,(H,16,18)/b15-13+/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -3.50921  SlogP: 1.7139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300455  Sterimol/B1: 2.24802  Sterimol/B2: 2.75527  Sterimol/B3: 4.07352
  Sterimol/B4: 5.37245  Sterimol/L: 16.1048 
 
 Surface and Volume Properties
  Accessible surface: 499.49  Positive charged surface: 305.892  Negative charged surface: 193.598  Volume: 258
  Hydrophobic surface: 367.685  Hydrophilic surface: 131.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.