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PHARMEK-ZINC01274375

 MMsINC code: MMs02620316
Type: Neutral
Formula: C14H12ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(cc2C(O)=O)C)cc1
InChI:   InChI=1/C14H12ClNO4S/c1-9-2-7-13(12(8-9)14(17)18)16-21(19,20)11-5-3-10(15)4-6-11/h2-8,16H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.772 g/mol  logS: -4.22433  SlogP: 3.14742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277716  Sterimol/B1: 2.94796  Sterimol/B2: 4.25901  Sterimol/B3: 5.30538
  Sterimol/B4: 6.76068  Sterimol/L: 12.5633 
 
 Surface and Volume Properties
  Accessible surface: 505.156  Positive charged surface: 231.01  Negative charged surface: 274.146  Volume: 271
  Hydrophobic surface: 348.676  Hydrophilic surface: 156.48
 
 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


MMs02620317
PHARMEK-ZINC01274375