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KEYORGANICS-ZINC01389906

 MMsINC code: MMs02098874
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-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4923 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: 0.0899422  Sterimol/B1: 3.10306  Sterimol/B2: 4.086  Sterimol/B3: 5.3874
  Sterimol/B4: 7.2741  Sterimol/L: 17.3322 
 
 Surface and Volume Properties
  Accessible surface: 634.362  Positive charged surface: 282.429  Negative charged surface: 351.932  Volume: 349.5
  Hydrophobic surface: 560.467  Hydrophilic surface: 73.895
 
 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.