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CHEMBLOCK-ZINC04119242

 MMsINC code: MMs00542664
Type: Ionized
Formula: C22H32N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C12CC3CC(C1)CC(C2)C3)c1ccc(NC(=O)C)c
c1
InChI:   InChI=1/C22H31N3O3S/c1-16(26)23-20-2-4-21(5-3-20)29(27,28)25-8-6-24(7-9-25)22-13-17-10-18(14-22)12-19(11-17)15-22/h2-5,17-19H,6-15H2,1H3,(H,23,26)/p+1/t17-,18+,19-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.582 g/mol  logS: -4.35671  SlogP: 1.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902656  Sterimol/B1: 2.1968  Sterimol/B2: 3.74552  Sterimol/B3: 3.81757
  Sterimol/B4: 8.63009  Sterimol/L: 18.3573 
 
 Surface and Volume Properties
  Accessible surface: 660.137  Positive charged surface: 466.625  Negative charged surface: 193.512  Volume: 402.875
  Hydrophobic surface: 528.109  Hydrophilic surface: 132.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00542663
CHEMBLOCK-ZINC04119242