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PUBCHEM-ZINC02098716

 MMsINC code: MMs02872432
Type: Neutral
Formula: C15H11F7N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc
1
InChI:   InChI=1/C15H11F7N4O3S/c1-8-6-7-23-12(24-8)26-30(28,29)10-4-2-9(3-5-10)25-11(27)13(16,17)14(18,19)15(20,21)22/h2-7H,1H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.33 g/mol  logS: -5.55647  SlogP: 4.61692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696461  Sterimol/B1: 2.50359  Sterimol/B2: 2.52326  Sterimol/B3: 5.59765
  Sterimol/B4: 7.86846  Sterimol/L: 18.5203 
 
 Surface and Volume Properties
  Accessible surface: 612.37  Positive charged surface: 240.59  Negative charged surface: 371.78  Volume: 322.125
  Hydrophobic surface: 275.814  Hydrophilic surface: 336.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.