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PUBCHEM-ZINC04947664

 MMsINC code: MMs03185519
Type: Neutral
Formula: C11H13Cl3NO5PS
SMILES:   ClC(Cl)(Cl)C(P1(OCCCO1)=O)NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H13Cl3NO5PS/c12-11(13,14)10(21(16)19-7-4-8-20-21)15-22(17,18)9-5-2-1-3-6-9/h1-3,5-6,10,15H,4,7-8H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.626 g/mol  logS: -3.8828  SlogP: 2.6409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260137  Sterimol/B1: 3.44247  Sterimol/B2: 3.48997  Sterimol/B3: 4.07936
  Sterimol/B4: 8.0203  Sterimol/L: 10.7879 
 
 Surface and Volume Properties
  Accessible surface: 510.258  Positive charged surface: 229.462  Negative charged surface: 280.796  Volume: 298.5
  Hydrophobic surface: 279.778  Hydrophilic surface: 230.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.