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ENAMINE-ZINC03227266

 MMsINC code: MMs01316940
Type: Neutral
Formula: C14H8ClF3N2O6S2
SMILES:   ClC(F)C(S(=O)(=O)c1cc([N+](=O)[O-])c(Sc2ccc([N+](=O)[O-])cc2
)cc1)(F)F
InChI:   InChI=1/C14H8ClF3N2O6S2/c15-13(16)14(17,18)28(25,26)10-5-6-12(11(7-10)20(23)24)27-9-3-1-8(2-4-9)19(21)22/h1-7,13H/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.805 g/mol  logS: -7.68029  SlogP: 5.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077859  Sterimol/B1: 2.57155  Sterimol/B2: 4.31824  Sterimol/B3: 4.9545
  Sterimol/B4: 6.28864  Sterimol/L: 16.5443 
 
 Surface and Volume Properties
  Accessible surface: 593.433  Positive charged surface: 146.868  Negative charged surface: 446.565  Volume: 315.5
  Hydrophobic surface: 217.912  Hydrophilic surface: 375.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.