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KEYORGANICS-ZINC01389907

 MMsINC code: MMs02098875
Type: Neutral
Formula: C18H15Cl2N3O3S
SMILES:   Clc1ccccc1-c1nc(on1)C1N(S(=O)(=O)c2ccc(Cl)cc2)CCC1
InChI:   InChI=1/C18H15Cl2N3O3S/c19-12-7-9-13(10-8-12)27(24,25)23-11-3-6-16(23)18-21-17(22-26-18)14-4-1-2-5-15(14)20/h1-2,4-5,7-10,16H,3,6,11H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=110.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.308 g/mol  logS: -6.88615  SlogP: 4.6647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846132  Sterimol/B1: 3.7392  Sterimol/B2: 3.87358  Sterimol/B3: 4.05621
  Sterimol/B4: 8.73515  Sterimol/L: 14.5241 
 
 Surface and Volume Properties
  Accessible surface: 590.136  Positive charged surface: 269.397  Negative charged surface: 320.739  Volume: 345.75
  Hydrophobic surface: 514.156  Hydrophilic surface: 75.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.