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ENAMINE-ZINC03302668

 MMsINC code: MMs01359441
Type: Ionized
Formula: C11H10F3N6O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nnc(n1N)C(F)(F)F
InChI:   InChI=1/C11H11F3N6O3S2/c12-11(13,14)9-18-19-10(20(9)15)24-5-8(21)17-6-1-3-7(4-2-6)25(16,22)23/h1-4H,5,15H2,(H3,16,17,21,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.366 g/mol  logS: -4.72225  SlogP: 1.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406166  Sterimol/B1: 3.04187  Sterimol/B2: 3.29125  Sterimol/B3: 3.84007
  Sterimol/B4: 4.99715  Sterimol/L: 19.2425 
 
 Surface and Volume Properties
  Accessible surface: 581.649  Positive charged surface: 215.824  Negative charged surface: 365.825  Volume: 288
  Hydrophobic surface: 195.1  Hydrophilic surface: 386.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01359440
ENAMINE-ZINC03302668