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CHEMSTAR-ZINC04122652

 MMsINC code: MMs01107284
Type: Ionized
Formula: C24H32N3O3S+
SMILES:   S=C(Nc1ccc(cc1)C[NH+]1CCCCC1)NC(=O)c1cc(OCC)cc(OCC)c1
InChI:   InChI=1/C24H31N3O3S/c1-3-29-21-14-19(15-22(16-21)30-4-2)23(28)26-24(31)25-20-10-8-18(9-11-20)17-27-12-6-5-7-13-27/h8-11,14-16H,3-7,12-13,17H2,1-2H3,(H2,25,26,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.604 g/mol  logS: -6.17475  SlogP: 3.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254644  Sterimol/B1: 2.13213  Sterimol/B2: 3.26793  Sterimol/B3: 4.92695
  Sterimol/B4: 9.48662  Sterimol/L: 23.7785 
 
 Surface and Volume Properties
  Accessible surface: 815.243  Positive charged surface: 569  Negative charged surface: 246.243  Volume: 446.875
  Hydrophobic surface: 617.697  Hydrophilic surface: 197.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01107283
CHEMSTAR-ZINC04122652