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NCID-ZINC01683105

 MMsINC code: MMs02316700
Type: Neutral
Formula: C8H5ClF3NO4S
SMILES:   Clc1c([N+](=O)[O-])cc(cc1S(=O)(=O)C)C(F)(F)F
InChI:   InChI=1/C8H5ClF3NO4S/c1-18(16,17)6-3-4(8(10,11)12)2-5(7(6)9)13(14)15/h2-3H,1H3

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Potential Energy
Epot(MMFF94)=69.5863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.644 g/mol  logS: -4.10664  SlogP: 2.982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975268  Sterimol/B1: 2.36889  Sterimol/B2: 4.04094  Sterimol/B3: 4.41971
  Sterimol/B4: 5.94873  Sterimol/L: 11.0071 
 
 Surface and Volume Properties
  Accessible surface: 408.762  Positive charged surface: 93.4603  Negative charged surface: 315.302  Volume: 198.625
  Hydrophobic surface: 168.978  Hydrophilic surface: 239.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.