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PUBCHEM-ZINC02033612

 MMsINC code: MMs02860084
Type: Ionized
Formula: C23H32N3O2S+
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CCN(CC1)CCO)cc(cc2)C(O)C
InChI:   InChI=1/C23H31N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17-18,27-28H,4,9-16H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.594 g/mol  logS: -3.75789  SlogP: 2.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824334  Sterimol/B1: 2.5437  Sterimol/B2: 3.06543  Sterimol/B3: 4.41198
  Sterimol/B4: 12.2113  Sterimol/L: 17.2291 
 
 Surface and Volume Properties
  Accessible surface: 711.175  Positive charged surface: 512.165  Negative charged surface: 199.01  Volume: 417.25
  Hydrophobic surface: 548.695  Hydrophilic surface: 162.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02860083
PUBCHEM-ZINC02033612