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PUBCHEM-ZINC06616746

 MMsINC code: MMs03822029
Type: Ionized
Formula: C18H16ClN2O4S-
SMILES:   Clc1cc(C(=O)[O-])c(NC(=S)NC(=O)c2cc(OC(C)C)ccc2)cc1
InChI:   InChI=1/C18H17ClN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-15-7-6-12(19)9-14(15)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.855 g/mol  logS: -6.4873  SlogP: 2.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043265  Sterimol/B1: 2.75791  Sterimol/B2: 4.93215  Sterimol/B3: 5.20709
  Sterimol/B4: 5.89258  Sterimol/L: 20.3157 
 
 Surface and Volume Properties
  Accessible surface: 639.784  Positive charged surface: 295.779  Negative charged surface: 344.005  Volume: 345.75
  Hydrophobic surface: 418.915  Hydrophilic surface: 220.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03822028
PUBCHEM-ZINC06616746