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KEYORGANICS-ZINC01398117

 MMsINC code: MMs02104625
Type: Neutral
Formula: C17H14Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)NCc1onc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H14Cl2N2O4S/c1-24-13-5-2-11(3-6-13)16-9-14(25-21-16)10-20-26(22,23)17-8-12(18)4-7-15(17)19/h2-9,20H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.281 g/mol  logS: -5.70417  SlogP: 4.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466521  Sterimol/B1: 3.03038  Sterimol/B2: 4.06602  Sterimol/B3: 4.32555
  Sterimol/B4: 6.69974  Sterimol/L: 18.6142 
 
 Surface and Volume Properties
  Accessible surface: 624.07  Positive charged surface: 276.642  Negative charged surface: 347.428  Volume: 332.75
  Hydrophobic surface: 498.295  Hydrophilic surface: 125.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.