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CHEMBRIDGE-ZINC01796549

 MMsINC code: MMs00698014
Type: Neutral
Formula: C20H15ClN2O5S
SMILES:   Clc1ccc(cc1)\C=C\1/SC(=O)N(CCC(=O)Nc2ccc(cc2)C(O)=O)C/1=O
InChI:   InChI=1/C20H15ClN2O5S/c21-14-5-1-12(2-6-14)11-16-18(25)23(20(28)29-16)10-9-17(24)22-15-7-3-13(4-8-15)19(26)27/h1-8,11H,9-10H2,(H,22,24)(H,26,27)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.868 g/mol  logS: -5.56671  SlogP: 4.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188305  Sterimol/B1: 2.48268  Sterimol/B2: 2.82089  Sterimol/B3: 3.52859
  Sterimol/B4: 6.12034  Sterimol/L: 23.6987 
 
 Surface and Volume Properties
  Accessible surface: 672.892  Positive charged surface: 317.308  Negative charged surface: 355.584  Volume: 361.75
  Hydrophobic surface: 431.482  Hydrophilic surface: 241.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00698015
CHEMBRIDGE-ZINC01796549