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IBS-ZINC06760769

 MMsINC code: MMs01971399
Type: Neutral
Formula: C11H8F3N7S
SMILES:   S(Cc1nnnn1-c1cc(ccc1)C(F)(F)F)c1[nH]ncn1
InChI:   InChI=1/C11H8F3N7S/c12-11(13,14)7-2-1-3-8(4-7)21-9(17-19-20-21)5-22-10-15-6-16-18-10/h1-4,6H,5H2,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.294 g/mol  logS: -3.93124  SlogP: 2.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722162  Sterimol/B1: 2.50069  Sterimol/B2: 2.66516  Sterimol/B3: 4.33166
  Sterimol/B4: 7.58735  Sterimol/L: 14.2734 
 
 Surface and Volume Properties
  Accessible surface: 494.366  Positive charged surface: 189.346  Negative charged surface: 271.252  Volume: 248.25
  Hydrophobic surface: 194.866  Hydrophilic surface: 299.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.