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ENAMINE-ZINC03523653

 MMsINC code: MMs01490437
Type: Neutral
Formula: C18H19ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)c2sccc2C)cc1
InChI:   InChI=1/C18H19ClN2O5S2/c1-13-6-11-27-17(13)18(23)26-12-16(22)20-7-9-21(10-8-20)28(24,25)15-4-2-14(19)3-5-15/h2-6,11H,7-10,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.944 g/mol  logS: -4.39136  SlogP: 2.39982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634683  Sterimol/B1: 2.99964  Sterimol/B2: 3.72874  Sterimol/B3: 5.21134
  Sterimol/B4: 6.58796  Sterimol/L: 20.128 
 
 Surface and Volume Properties
  Accessible surface: 676.95  Positive charged surface: 340.136  Negative charged surface: 336.814  Volume: 369
  Hydrophobic surface: 558.67  Hydrophilic surface: 118.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.