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ENAMINE-ZINC03448842

 MMsINC code: MMs01449136
Type: Neutral
Formula: C20H21Cl2N3O5S
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C
InChI:   InChI=1/C20H21Cl2N3O5S/c1-13(19(26)24-18-17(22)11-15(21)12-23-18)30-20(27)14-7-9-25(10-8-14)31(28,29)16-5-3-2-4-6-16/h2-6,11-14H,7-10H2,1H3,(H,23,24,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.376 g/mol  logS: -4.86081  SlogP: 3.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292227  Sterimol/B1: 2.30736  Sterimol/B2: 2.46672  Sterimol/B3: 5.4433
  Sterimol/B4: 8.47319  Sterimol/L: 21.5255 
 
 Surface and Volume Properties
  Accessible surface: 730.292  Positive charged surface: 376.793  Negative charged surface: 353.499  Volume: 404.75
  Hydrophobic surface: 585.344  Hydrophilic surface: 144.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.