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ENAMINE-ZINC03317798

 MMsINC code: MMs01368144
Type: Neutral
Formula: C19H21ClN2O5S2
SMILES:   Clc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3sccc3)CC2)c(cc1)C
InChI:   InChI=1/C19H21ClN2O5S2/c1-13-4-5-15(20)11-16(13)21-17(23)12-27-19(24)14-6-8-22(9-7-14)29(25,26)18-3-2-10-28-18/h2-5,10-11,14H,6-9,12H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=69.9179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.971 g/mol  logS: -4.87167  SlogP: 3.29252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316378  Sterimol/B1: 3.11435  Sterimol/B2: 3.25845  Sterimol/B3: 4.51313
  Sterimol/B4: 7.4328  Sterimol/L: 21.3222 
 
 Surface and Volume Properties
  Accessible surface: 708.897  Positive charged surface: 364.274  Negative charged surface: 344.623  Volume: 386.75
  Hydrophobic surface: 586.359  Hydrophilic surface: 122.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.