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ENAMINE-ZINC03489044

 MMsINC code: MMs01470131
Type: Neutral
Formula: C20H23ClN2O5S
SMILES:   Clc1cc(NC(=O)COC(=O)C(NS(=O)(=O)c2ccccc2)C(C)C)c(cc1)C
InChI:   InChI=1/C20H23ClN2O5S/c1-13(2)19(23-29(26,27)16-7-5-4-6-8-16)20(25)28-12-18(24)22-17-11-15(21)10-9-14(17)3/h4-11,13,19,23H,12H2,1-3H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.932 g/mol  logS: -5.25297  SlogP: 3.13322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840616  Sterimol/B1: 2.5185  Sterimol/B2: 4.53305  Sterimol/B3: 5.51054
  Sterimol/B4: 7.97181  Sterimol/L: 17.3373 
 
 Surface and Volume Properties
  Accessible surface: 696.935  Positive charged surface: 360.282  Negative charged surface: 336.653  Volume: 387.25
  Hydrophobic surface: 543.574  Hydrophilic surface: 153.361
 
 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.