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PUBCHEM-ZINC06523281

 MMsINC code: MMs03781434
Type: Neutral
Formula: C18H15Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1C(O)c1ccn(S(=O)(=O)c2ccccc2C)c1
InChI:   InChI=1/C18H15Cl2NO3S/c1-12-4-2-3-5-17(12)25(23,24)21-9-8-13(11-21)18(22)15-7-6-14(19)10-16(15)20/h2-11,18,22H,1H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.294 g/mol  logS: -4.93703  SlogP: 4.51752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173192  Sterimol/B1: 2.88314  Sterimol/B2: 5.01724  Sterimol/B3: 5.3403
  Sterimol/B4: 5.59314  Sterimol/L: 13.5251 
 
 Surface and Volume Properties
  Accessible surface: 564.473  Positive charged surface: 219.501  Negative charged surface: 344.972  Volume: 332.5
  Hydrophobic surface: 447.369  Hydrophilic surface: 117.104
 
 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.