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ENAMINE-ZINC03348939

 MMsINC code: MMs01388263
Type: Neutral
Formula: C19H20ClN3O6S
SMILES:   Clc1cc(S(=O)(=O)NCC(OC(C(=O)Nc2ccc(NC(=O)C)cc2)C)=O)ccc1
InChI:   InChI=1/C19H20ClN3O6S/c1-12(19(26)23-16-8-6-15(7-9-16)22-13(2)24)29-18(25)11-21-30(27,28)17-5-3-4-14(20)10-17/h3-10,12,21H,11H2,1-2H3,(H,22,24)(H,23,26)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=77.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.903 g/mol  logS: -4.89841  SlogP: 2.1471  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402583  Sterimol/B1: 2.18767  Sterimol/B2: 2.29567  Sterimol/B3: 6.06773
  Sterimol/B4: 8.59376  Sterimol/L: 22.2205 
 
 Surface and Volume Properties
  Accessible surface: 731.115  Positive charged surface: 366.941  Negative charged surface: 364.175  Volume: 383.375
  Hydrophobic surface: 498.328  Hydrophilic surface: 232.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.