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PUBCHEM-ZINC05927272

 MMsINC code: MMs03447388
Type: Neutral
Formula: C15H11ClN2O3S
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H11ClN2O3S/c16-12-4-2-1-3-11(12)13(19)18-15(22)17-10-7-5-9(6-8-10)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.783 g/mol  logS: -5.52205  SlogP: 3.165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145376  Sterimol/B1: 2.26627  Sterimol/B2: 2.75249  Sterimol/B3: 3.46378
  Sterimol/B4: 6.14279  Sterimol/L: 18.0003 
 
 Surface and Volume Properties
  Accessible surface: 536.843  Positive charged surface: 252.507  Negative charged surface: 284.337  Volume: 280.625
  Hydrophobic surface: 342.579  Hydrophilic surface: 194.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03447389
PUBCHEM-ZINC05927272