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ENAMINE-ZINC03410873

 MMsINC code: MMs01425631
Type: Neutral
Formula: C22H24Cl2N2O5S
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)C1CCN(S(=O)(=O)c2cc3OCCOc3cc2)CC1
InChI:   InChI=1/C22H24Cl2N2O5S/c23-17-2-1-15(19(24)13-17)5-8-25-22(27)16-6-9-26(10-7-16)32(28,29)18-3-4-20-21(14-18)31-12-11-30-20/h1-4,13-14,16H,5-12H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.415 g/mol  logS: -5.32742  SlogP: 3.52417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077769  Sterimol/B1: 2.54697  Sterimol/B2: 5.29462  Sterimol/B3: 5.93671
  Sterimol/B4: 6.67098  Sterimol/L: 19.3531 
 
 Surface and Volume Properties
  Accessible surface: 740.606  Positive charged surface: 419.703  Negative charged surface: 320.903  Volume: 425.75
  Hydrophobic surface: 624.982  Hydrophilic surface: 115.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.