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IBS-ZINC06760246

 MMsINC code: MMs01970726
Type: Neutral
Formula: C18H16F3N3O2S
SMILES:   s1cccc1C(=O)NC1(N=C(N(CCC)C1=O)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C18H16F3N3O2S/c1-2-10-24-14(12-7-4-3-5-8-12)22-17(16(24)26,18(19,20)21)23-15(25)13-9-6-11-27-13/h3-9,11H,2,10H2,1H3,(H,23,25)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.405 g/mol  logS: -5.47101  SlogP: 3.8554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135303  Sterimol/B1: 2.24916  Sterimol/B2: 3.35552  Sterimol/B3: 5.3859
  Sterimol/B4: 7.92779  Sterimol/L: 16.1601 
 
 Surface and Volume Properties
  Accessible surface: 604.131  Positive charged surface: 278.571  Negative charged surface: 325.56  Volume: 332
  Hydrophobic surface: 439.537  Hydrophilic surface: 164.594
 
 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.