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PUBCHEM-ZINC02937612

 MMsINC code: MMs02962691
Type: Neutral
Formula: C16H15F6N5O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(NC(OCC)=O)(C(F)(F)F)C(F)(F)F)cc
1
InChI:   InChI=1/C16H15F6N5O4S/c1-2-31-13(28)26-14(15(17,18)19,16(20,21)22)25-10-4-6-11(7-5-10)32(29,30)27-12-23-8-3-9-24-12/h3-9,25H,2H2,1H3,(H,26,28)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.381 g/mol  logS: -5.14632  SlogP: 4.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148934  Sterimol/B1: 2.22716  Sterimol/B2: 3.34054  Sterimol/B3: 4.32374
  Sterimol/B4: 10.5128  Sterimol/L: 14.3985 
 
 Surface and Volume Properties
  Accessible surface: 593.097  Positive charged surface: 285.543  Negative charged surface: 307.554  Volume: 352.625
  Hydrophobic surface: 265.397  Hydrophilic surface: 327.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.