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CHEMBRIDGE-ZINC01158410

 MMsINC code: MMs00675034
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1cc(C(=O)NC(=S)Nc2cc(ccc2C)C(O)=O)c(OC)cc1
InChI:   InChI=1/C17H15ClN2O4S/c1-9-3-4-10(16(22)23)7-13(9)19-17(25)20-15(21)12-8-11(18)5-6-14(12)24-2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.7329  SlogP: 3.48202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037518  Sterimol/B1: 2.33373  Sterimol/B2: 2.78228  Sterimol/B3: 4.64857
  Sterimol/B4: 7.91212  Sterimol/L: 16.2307 
 
 Surface and Volume Properties
  Accessible surface: 607.299  Positive charged surface: 327.95  Negative charged surface: 279.349  Volume: 323.25
  Hydrophobic surface: 417.774  Hydrophilic surface: 189.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00675035
CHEMBRIDGE-ZINC01158410