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KEYORGANICS-ZINC01389903

 MMsINC code: MMs02098873
Type: Neutral
Formula: C18H15Cl2N3O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1N(S(=O)(=O)c2ccc(Cl)cc2)CCC1
InChI:   InChI=1/C18H15Cl2N3O3S/c19-13-5-3-12(4-6-13)17-21-18(26-22-17)16-2-1-11-23(16)27(24,25)15-9-7-14(20)8-10-15/h3-10,16H,1-2,11H2/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.105 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: 0.0815038  Sterimol/B1: 2.99811  Sterimol/B2: 4.79024  Sterimol/B3: 6.02157
  Sterimol/B4: 6.58699  Sterimol/L: 15.7282 
 
 Surface and Volume Properties
  Accessible surface: 604.188  Positive charged surface: 265.514  Negative charged surface: 338.674  Volume: 346
  Hydrophobic surface: 524.76  Hydrophilic surface: 79.428
 
 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.