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CHEMBRIDGE-ZINC01159150

 MMsINC code: MMs00675349
Type: Neutral
Formula: C15H9Cl3N2O3S
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1cc(Cl)c(cc1)C(O)=O
InChI:   InChI=1/C15H9Cl3N2O3S/c16-7-1-3-9(11(17)5-7)13(21)20-15(24)19-8-2-4-10(14(22)23)12(18)6-8/h1-6H,(H,22,23)(H2,19,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.673 g/mol  logS: -6.99063  SlogP: 4.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151951  Sterimol/B1: 2.097  Sterimol/B2: 3.87734  Sterimol/B3: 4.35332
  Sterimol/B4: 4.94257  Sterimol/L: 19.1895 
 
 Surface and Volume Properties
  Accessible surface: 579.442  Positive charged surface: 221.784  Negative charged surface: 357.659  Volume: 312.625
  Hydrophobic surface: 395.297  Hydrophilic surface: 184.145
 
 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


MMs00675350
CHEMBRIDGE-ZINC01159150