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ENAMINE-ZINC03426626

 MMsINC code: MMs01434902
Type: Neutral
Formula: C20H24ClN3O5S
SMILES:   Clc1ccc(nc1)NC(=O)C(OC(=O)c1cc(S(=O)(=O)N(CC)CC)c(cc1)C)C
InChI:   InChI=1/C20H24ClN3O5S/c1-5-24(6-2)30(27,28)17-11-15(8-7-13(17)3)20(26)29-14(4)19(25)23-18-10-9-16(21)12-22-18/h7-12,14H,5-6H2,1-4H3,(H,22,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.947 g/mol  logS: -4.60611  SlogP: 3.25792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644015  Sterimol/B1: 2.46447  Sterimol/B2: 2.56657  Sterimol/B3: 6.34396
  Sterimol/B4: 7.7999  Sterimol/L: 20.039 
 
 Surface and Volume Properties
  Accessible surface: 719.477  Positive charged surface: 411.757  Negative charged surface: 307.719  Volume: 400.875
  Hydrophobic surface: 539.225  Hydrophilic surface: 180.252
 
 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.