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ENAMINE-ZINC06651736

 MMsINC code: MMs01692405
Type: Ionized
Formula: C16H12FN4O4S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.36 g/mol  logS: -5.27529  SlogP: 1.40212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370618  Sterimol/B1: 3.42725  Sterimol/B2: 3.90636  Sterimol/B3: 5.06379
  Sterimol/B4: 6.47937  Sterimol/L: 17.5346 
 
 Surface and Volume Properties
  Accessible surface: 607.383  Positive charged surface: 293.991  Negative charged surface: 313.393  Volume: 311.375
  Hydrophobic surface: 391.663  Hydrophilic surface: 215.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01692404
ENAMINE-ZINC06651736