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IFLAB-ZINC04372004

 MMsINC code: MMs02048713
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-/m1/s1

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Potential Energy
Epot(MMFF94)=76.4418 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: 0.230527  Sterimol/B1: 2.68395  Sterimol/B2: 3.72705  Sterimol/B3: 3.78894
  Sterimol/B4: 8.99782  Sterimol/L: 11.4056 
 
 Surface and Volume Properties
  Accessible surface: 526.308  Positive charged surface: 254.972  Negative charged surface: 271.336  Volume: 299.625
  Hydrophobic surface: 294.803  Hydrophilic surface: 231.505
 
 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.