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ENAMINE-ZINC03355101

 MMsINC code: MMs01392199
Type: Neutral
Formula: C17H16FN3O3S
SMILES:   S1(=O)(=O)N=C(NC(C(=O)NCc2ccc(F)cc2)C)c2c1cccc2
InChI:   InChI=1/C17H16FN3O3S/c1-11(17(22)19-10-12-6-8-13(18)9-7-12)20-16-14-4-2-3-5-15(14)25(23,24)21-16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.397 g/mol  logS: -4.58989  SlogP: 1.8355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537883  Sterimol/B1: 2.14563  Sterimol/B2: 4.09714  Sterimol/B3: 5.14946
  Sterimol/B4: 5.62022  Sterimol/L: 18.9256 
 
 Surface and Volume Properties
  Accessible surface: 600.2  Positive charged surface: 294.294  Negative charged surface: 305.906  Volume: 313
  Hydrophobic surface: 433.62  Hydrophilic surface: 166.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.