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ENAMINE-ZINC03201708

MMsINC code: MMs01304553

Type: Neutral
Formula: C16H14Cl3NO4S
SMILES:   ClC(Cl)(Cl)C(OC(CNS(=O)(=O)c1ccccc1)c1ccccc1)=O
InChI:   InChI=1/C16H14Cl3NO4S/c17-16(18,19)15(21)24-14(12-7-3-1-4-8-12)11-20-25(22,23)13-9-5-2-6-10-13/h1-10,14,20H,11H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.716 g/mol  logS: -5.80669  SlogP: 4.135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11706  Sterimol/B1: 2.41336  Sterimol/B2: 3.74249  Sterimol/B3: 3.963
  Sterimol/B4: 9.88455  Sterimol/L: 14.4562 
 
 Surface and Volume Properties
  Accessible surface: 624.666  Positive charged surface: 221.706  Negative charged surface: 402.96  Volume: 340.25
  Hydrophobic surface: 364.983  Hydrophilic surface: 259.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.