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ENAMINE-ZINC03503242

 MMsINC code: MMs01477857
Type: Neutral
Formula: C19H14FN3O7S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1
)=O
InChI:   InChI=1/C19H14FN3O7S2/c20-14-8-7-12(10-16(14)23(26)27)21-17(24)11-30-19(25)13-4-1-2-5-15(13)22-32(28,29)18-6-3-9-31-18/h1-10,22H,11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.465 g/mol  logS: -6.4751  SlogP: 3.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625291  Sterimol/B1: 2.24235  Sterimol/B2: 3.72856  Sterimol/B3: 5.53438
  Sterimol/B4: 8.70153  Sterimol/L: 19.1516 
 
 Surface and Volume Properties
  Accessible surface: 686.398  Positive charged surface: 303.792  Negative charged surface: 382.606  Volume: 376.125
  Hydrophobic surface: 463.196  Hydrophilic surface: 223.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.