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PUBCHEM-ZINC01424439

 MMsINC code: MMs02804694
Type: Neutral
Formula: C18H17Cl3N2O4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)NCC2OCCC2)cc1C(=O)Nc1cc(Cl)ccc1
InChI:   InChI=1/C18H17Cl3N2O4S/c19-11-3-1-4-12(7-11)23-18(24)14-8-17(16(21)9-15(14)20)28(25,26)22-10-13-5-2-6-27-13/h1,3-4,7-9,13,22H,2,5-6,10H2,(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.769 g/mol  logS: -6.09074  SlogP: 4.3564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338232  Sterimol/B1: 2.50233  Sterimol/B2: 3.10761  Sterimol/B3: 5.16224
  Sterimol/B4: 7.93784  Sterimol/L: 19.9455 
 
 Surface and Volume Properties
  Accessible surface: 663.889  Positive charged surface: 311.512  Negative charged surface: 352.377  Volume: 369.5
  Hydrophobic surface: 545.172  Hydrophilic surface: 118.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.