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PUBCHEM-ZINC06502194

 MMsINC code: MMs03771453
Type: Neutral
Formula: C16H16ClNO4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(O)=O)ccc1C
InChI:   InChI=1/C16H16ClNO4S/c1-11-3-7-14(8-4-11)23(21,22)18(10-16(19)20)13-6-5-12(2)15(17)9-13/h3-9H,10H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=62.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.826 g/mol  logS: -4.48682  SlogP: 3.23674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116806  Sterimol/B1: 3.08872  Sterimol/B2: 3.23623  Sterimol/B3: 4.75063
  Sterimol/B4: 8.28772  Sterimol/L: 14.6268 
 
 Surface and Volume Properties
  Accessible surface: 557.02  Positive charged surface: 281.729  Negative charged surface: 275.291  Volume: 302.75
  Hydrophobic surface: 422.503  Hydrophilic surface: 134.517
 
 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


MMs03771454
PUBCHEM-ZINC06502194