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PUBCHEM-ZINC02857502

 MMsINC code: MMs02941947
Type: Neutral
Formula: C15H12Cl2N2O2S
SMILES:   Clc1c(NC(=S)Nc2ccc(cc2)CC(O)=O)cccc1Cl
InChI:   InChI=1/C15H12Cl2N2O2S/c16-11-2-1-3-12(14(11)17)19-15(22)18-10-6-4-9(5-7-10)8-13(20)21/h1-7H,8H2,(H,20,21)(H2,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.245 g/mol  logS: -5.96814  SlogP: 4.42937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544727  Sterimol/B1: 2.36261  Sterimol/B2: 2.40216  Sterimol/B3: 4.8398
  Sterimol/B4: 5.70976  Sterimol/L: 18.0783 
 
 Surface and Volume Properties
  Accessible surface: 560.349  Positive charged surface: 260.022  Negative charged surface: 300.327  Volume: 293.125
  Hydrophobic surface: 390.323  Hydrophilic surface: 170.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02941948
PUBCHEM-ZINC02857502