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ENAMINE-ZINC06651736

 MMsINC code: MMs01692404
Type: Neutral
Formula: C16H13FN4O4S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1ncc(n1-c1ccc(F)cc1)C(O)=O
InChI:   InChI=1/C16H13FN4O4S/c1-9-6-13(20-25-9)19-14(22)8-26-16-18-7-12(15(23)24)21(16)11-4-2-10(17)3-5-11/h2-7H,8H2,1H3,(H,23,24)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=67.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.368 g/mol  logS: -5.01484  SlogP: 2.73682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02816  Sterimol/B1: 3.3141  Sterimol/B2: 3.54107  Sterimol/B3: 4.41546
  Sterimol/B4: 7.10448  Sterimol/L: 17.8582 
 
 Surface and Volume Properties
  Accessible surface: 605.483  Positive charged surface: 337.793  Negative charged surface: 267.69  Volume: 313.25
  Hydrophobic surface: 393.919  Hydrophilic surface: 211.564
 
 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: 1
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Ions/Tautomers related molecules


MMs01692405
ENAMINE-ZINC06651736