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CHEMBRIDGE-ZINC02998259

 MMsINC code: MMs00748768
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H15ClN2O4S/c1-2-24-14-7-6-10(9-13(14)18)15(21)20-17(25)19-12-5-3-4-11(8-12)16(22)23/h3-9H,2H2,1H3,(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)=129.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.89964  SlogP: 3.5637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146252  Sterimol/B1: 3.11118  Sterimol/B2: 3.59787  Sterimol/B3: 4.42221
  Sterimol/B4: 4.84826  Sterimol/L: 19.9348 
 
 Surface and Volume Properties
  Accessible surface: 628.802  Positive charged surface: 327.181  Negative charged surface: 301.621  Volume: 325.125
  Hydrophobic surface: 399.349  Hydrophilic surface: 229.453
 
 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


MMs00748769
CHEMBRIDGE-ZINC02998259