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PUBCHEM-ZINC03610983

 MMsINC code: MMs03021959
Type: Neutral
Formula: C21H29N2O2S+
SMILES:   s1cccc1C(O)(C(=O)N(CC[N+]1(CCCCC1)C)C)c1ccccc1
InChI:   InChI=1/C21H29N2O2S/c1-22(13-16-23(2)14-7-4-8-15-23)20(24)21(25,19-12-9-17-26-19)18-10-5-3-6-11-18/h3,5-6,9-12,17,25H,4,7-8,13-16H2,1-2H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.541 g/mol  logS: -3.31871  SlogP: 3.3844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136736  Sterimol/B1: 2.49855  Sterimol/B2: 4.83389  Sterimol/B3: 6.10579
  Sterimol/B4: 6.86089  Sterimol/L: 15.5604 
 
 Surface and Volume Properties
  Accessible surface: 616.261  Positive charged surface: 419.927  Negative charged surface: 196.333  Volume: 370.375
  Hydrophobic surface: 558.912  Hydrophilic surface: 57.349
 
 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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Ions/Tautomers related molecules: no related molecules available.