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PUBCHEM-ZINC01532169

 MMsINC code: MMs02813515
Type: Neutral
Formula: C19H16Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1C(=O)c1c(nn(C)c1OS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.319 g/mol  logS: -6.45222  SlogP: 4.70164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379734  Sterimol/B1: 2.69111  Sterimol/B2: 4.49541  Sterimol/B3: 6.01679
  Sterimol/B4: 9.8411  Sterimol/L: 13.0107 
 
 Surface and Volume Properties
  Accessible surface: 593.101  Positive charged surface: 294.959  Negative charged surface: 298.141  Volume: 363.75
  Hydrophobic surface: 512.982  Hydrophilic surface: 80.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.