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PUBCHEM-ZINC05010298

 MMsINC code: MMs03188974
Type: Neutral
Formula: C15H14ClNO4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(O)=O)c(cc1)C
InChI:   InChI=1/C15H14ClNO4S/c1-11-7-8-12(16)9-14(11)17(10-15(18)19)22(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=71.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.799 g/mol  logS: -4.0129  SlogP: 2.92832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161839  Sterimol/B1: 2.52706  Sterimol/B2: 4.03331  Sterimol/B3: 5.61719
  Sterimol/B4: 6.66462  Sterimol/L: 13.6779 
 
 Surface and Volume Properties
  Accessible surface: 506.752  Positive charged surface: 238.369  Negative charged surface: 268.383  Volume: 285.875
  Hydrophobic surface: 369.487  Hydrophilic surface: 137.265
 
 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: 1
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Ions/Tautomers related molecules


MMs03188975
PUBCHEM-ZINC05010298