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IFLAB-ZINC00945420

 MMsINC code: MMs01981426
Type: Neutral
Formula: C15H12F3N3O2S2
SMILES:   s1cccc1C(=O)C1C(NC(=S)NC1(O)C(F)(F)F)c1ccncc1
InChI:   InChI=1/C15H12F3N3O2S2/c16-15(17,18)14(23)10(12(22)9-2-1-7-25-9)11(20-13(24)21-14)8-3-5-19-6-4-8/h1-7,10-11,23H,(H2,20,21,24)/t10-,11+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.406 g/mol  logS: -4.07838  SlogP: 2.9273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202366  Sterimol/B1: 3.30823  Sterimol/B2: 4.26004  Sterimol/B3: 4.9938
  Sterimol/B4: 7.01639  Sterimol/L: 13.9945 
 
 Surface and Volume Properties
  Accessible surface: 510.479  Positive charged surface: 244.237  Negative charged surface: 266.242  Volume: 296.75
  Hydrophobic surface: 294.424  Hydrophilic surface: 216.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.