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OTAVA-ZINC01980619

 MMsINC code: MMs02576243
Type: Neutral
Formula: C17H16FN3O2S
SMILES:   s1c2N=CN(C(C(=O)Nc3ccc(F)cc3)C)C(=O)c2cc1CC
InChI:   InChI=1/C17H16FN3O2S/c1-3-13-8-14-16(24-13)19-9-21(17(14)23)10(2)15(22)20-12-6-4-11(18)5-7-12/h4-10H,3H2,1-2H3,(H,20,22)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -5.08053  SlogP: 3.59237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443648  Sterimol/B1: 3.17999  Sterimol/B2: 3.18725  Sterimol/B3: 4.5028
  Sterimol/B4: 6.98875  Sterimol/L: 17.9876 
 
 Surface and Volume Properties
  Accessible surface: 583.669  Positive charged surface: 319.623  Negative charged surface: 264.045  Volume: 308.5
  Hydrophobic surface: 447.801  Hydrophilic surface: 135.868
 
 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.