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CHEMBRIDGE-ZINC01159582

 MMsINC code: MMs00675531
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1cc(C(=O)NC(=S)Nc2cccc(C(O)=O)c2C)c(OC)cc1
InChI:   InChI=1/C17H15ClN2O4S/c1-9-11(16(22)23)4-3-5-13(9)19-17(25)20-15(21)12-8-10(18)6-7-14(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)=153.646 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: 0.0304556  Sterimol/B1: 2.62043  Sterimol/B2: 3.77532  Sterimol/B3: 4.20591
  Sterimol/B4: 6.69694  Sterimol/L: 17.5328 
 
 Surface and Volume Properties
  Accessible surface: 597.412  Positive charged surface: 324.854  Negative charged surface: 272.558  Volume: 322.125
  Hydrophobic surface: 416.052  Hydrophilic surface: 181.36
 
 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


MMs00675532
CHEMBRIDGE-ZINC01159582