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PUBCHEM-ZINC01851206

 MMsINC code: MMs02825749
Type: Neutral
Formula: C13H15F2N3O3S
SMILES:   S(=O)(=O)(C(C(O)(Cn1ncnc1)c1ccc(F)cc1F)C)C
InChI:   InChI=1/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3/t9-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.343 g/mol  logS: -2.47109  SlogP: 1.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293845  Sterimol/B1: 2.15585  Sterimol/B2: 4.97834  Sterimol/B3: 5.1071
  Sterimol/B4: 5.52348  Sterimol/L: 13.425 
 
 Surface and Volume Properties
  Accessible surface: 480.229  Positive charged surface: 279.668  Negative charged surface: 200.562  Volume: 269
  Hydrophobic surface: 336.846  Hydrophilic surface: 143.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.