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ENAMINE-ZINC03180807

 MMsINC code: MMs01297564
Type: Ionized
Formula: C21H27ClN3O5S2+
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCC([NH+]1CCOCC1)c1sccc1
InChI:   InChI=1/C21H26ClN3O5S2/c22-17-4-3-16(14-20(17)32(27,28)25-7-11-30-12-8-25)21(26)23-15-18(19-2-1-13-31-19)24-5-9-29-10-6-24/h1-4,13-14,18H,5-12,15H2,(H,23,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.048 g/mol  logS: -4.20989  SlogP: 0.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709768  Sterimol/B1: 3.31518  Sterimol/B2: 4.85961  Sterimol/B3: 5.17026
  Sterimol/B4: 6.15295  Sterimol/L: 19.2848 
 
 Surface and Volume Properties
  Accessible surface: 719.665  Positive charged surface: 460.711  Negative charged surface: 258.954  Volume: 437.625
  Hydrophobic surface: 597.655  Hydrophilic surface: 122.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01297563
ENAMINE-ZINC03180807