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PUBCHEM-ZINC05572742

 MMsINC code: MMs03310595
Type: Ionized
Formula: C23H28NO3S+
SMILES:   s1cc(c2c1cccc2)C(O)(C(OCC[NH+](CC)CC)=O)c1cc(ccc1)C
InChI:   InChI=1/C23H27NO3S/c1-4-24(5-2)13-14-27-22(25)23(26,18-10-8-9-17(3)15-18)20-16-28-21-12-7-6-11-19(20)21/h6-12,15-16,26H,4-5,13-14H2,1-3H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.547 g/mol  logS: -5.83424  SlogP: 3.22502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23535  Sterimol/B1: 2.85454  Sterimol/B2: 4.74475  Sterimol/B3: 6.42942
  Sterimol/B4: 6.93925  Sterimol/L: 14.6039 
 
 Surface and Volume Properties
  Accessible surface: 631.502  Positive charged surface: 394.111  Negative charged surface: 234.794  Volume: 402.375
  Hydrophobic surface: 541.079  Hydrophilic surface: 90.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03310594
PUBCHEM-ZINC05572742