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PUBCHEM-ZINC05894567

 MMsINC code: MMs03433053
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1c(cc(OCC(=O)NC(=S)Nc2cc(ccc2)C(O)=O)cc1C)C
InChI:   InChI=1/C18H17ClN2O4S/c1-10-6-14(7-11(2)16(10)19)25-9-15(22)21-18(26)20-13-5-3-4-12(8-13)17(23)24/h3-8H,9H2,1-2H3,(H,23,24)(H2,20,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -5.91981  SlogP: 3.54704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183536  Sterimol/B1: 2.14795  Sterimol/B2: 2.53147  Sterimol/B3: 3.76639
  Sterimol/B4: 6.83538  Sterimol/L: 19.8956 
 
 Surface and Volume Properties
  Accessible surface: 643.66  Positive charged surface: 345.963  Negative charged surface: 297.697  Volume: 341.75
  Hydrophobic surface: 426.146  Hydrophilic surface: 217.514
 
 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


MMs03433054
PUBCHEM-ZINC05894567