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CHEMBLOCK-ZINC03866253

 MMsINC code: MMs00540529
Type: Neutral
Formula: C9H7F3N2O6S
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(NCC(O)=O)cc1
InChI:   InChI=1/C9H7F3N2O6S/c10-9(11,12)21(19,20)5-1-2-6(13-4-8(15)16)7(3-5)14(17)18/h1-3,13H,4H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=112.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.223 g/mol  logS: -3.24705  SlogP: 1.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051533  Sterimol/B1: 2.47883  Sterimol/B2: 2.78004  Sterimol/B3: 3.58962
  Sterimol/B4: 6.58383  Sterimol/L: 14.8979 
 
 Surface and Volume Properties
  Accessible surface: 460.888  Positive charged surface: 148.021  Negative charged surface: 312.867  Volume: 220.875
  Hydrophobic surface: 112.537  Hydrophilic surface: 348.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs00540530
CHEMBLOCK-ZINC03866253