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ENAMINE-ZINC03489027

 MMsINC code: MMs01470115
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3547 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: 0.0649522  Sterimol/B1: 2.71287  Sterimol/B2: 2.83715  Sterimol/B3: 4.69538
  Sterimol/B4: 9.79002  Sterimol/L: 19.2712 
 
 Surface and Volume Properties
  Accessible surface: 710.962  Positive charged surface: 370.3  Negative charged surface: 340.662  Volume: 389.375
  Hydrophobic surface: 537.205  Hydrophilic surface: 173.757
 
 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.