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PUBCHEM-ZINC05898815

 MMsINC code: MMs03434972
Type: Neutral
Formula: C16H12Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C16H12Cl2N2O4S/c17-10-4-5-13(12(18)7-10)24-8-14(21)20-16(25)19-11-3-1-2-9(6-11)15(22)23/h1-7H,8H2,(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)=130.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.254 g/mol  logS: -6.33316  SlogP: 3.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154606  Sterimol/B1: 2.75166  Sterimol/B2: 2.86242  Sterimol/B3: 3.42647
  Sterimol/B4: 6.48431  Sterimol/L: 19.9192 
 
 Surface and Volume Properties
  Accessible surface: 619.965  Positive charged surface: 275.865  Negative charged surface: 344.1  Volume: 322.625
  Hydrophobic surface: 405.04  Hydrophilic surface: 214.925
 
 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


MMs03434973
PUBCHEM-ZINC05898815