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CHEMBLOCK-ZINC01438333

 MMsINC code: MMs00525611
Type: Neutral
Formula: C8H8ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)CC)cc1[N+](=O)[O-]
InChI:   InChI=1/C8H8ClNO4S/c1-2-15(13,14)6-3-4-7(9)8(5-6)10(11)12/h3-5H,2H2,1H3

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Potential Energy
Epot(MMFF94)=49.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.674 g/mol  logS: -3.3773  SlogP: 2.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751312  Sterimol/B1: 2.43449  Sterimol/B2: 3.86165  Sterimol/B3: 4.28361
  Sterimol/B4: 4.65792  Sterimol/L: 12.3914 
 
 Surface and Volume Properties
  Accessible surface: 403.274  Positive charged surface: 149.831  Negative charged surface: 253.443  Volume: 191.5
  Hydrophobic surface: 251.585  Hydrophilic surface: 151.689
 
 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.