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ENAMINE-ZINC03489029

 MMsINC code: MMs01470116
Type: Neutral
Formula: C20H23ClN2O5S
SMILES:   Clc1ccc(cc1)CNC(=O)COC(=O)C(NS(=O)(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C20H23ClN2O5S/c1-14(2)19(23-29(26,27)17-6-4-3-5-7-17)20(25)28-13-18(24)22-12-15-8-10-16(21)11-9-15/h3-11,14,19,23H,12-13H2,1-2H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.932 g/mol  logS: -5.03654  SlogP: 2.7689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527835  Sterimol/B1: 2.41527  Sterimol/B2: 3.81507  Sterimol/B3: 3.99026
  Sterimol/B4: 6.62416  Sterimol/L: 21.8932 
 
 Surface and Volume Properties
  Accessible surface: 696.525  Positive charged surface: 357.695  Negative charged surface: 338.83  Volume: 389.875
  Hydrophobic surface: 514.36  Hydrophilic surface: 182.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.