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PUBCHEM-ZINC06481220

 MMsINC code: MMs03757607
Type: Neutral
Formula: C23H26N3O3S+
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)c1[n+](cc[nH]1)CCC
C
InChI:   InChI=1/C23H25N3O3S/c1-3-4-13-25-14-12-24-23(25)22(27)19-9-7-10-20(16-19)30(28,29)26-17(2)15-18-8-5-6-11-21(18)26/h5-12,14,16-17H,3-4,13,15H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.545 g/mol  logS: -5.05605  SlogP: 3.73957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690234  Sterimol/B1: 2.59624  Sterimol/B2: 2.92284  Sterimol/B3: 5.6069
  Sterimol/B4: 9.19669  Sterimol/L: 16.1606 
 
 Surface and Volume Properties
  Accessible surface: 683.853  Positive charged surface: 456.86  Negative charged surface: 226.993  Volume: 403.125
  Hydrophobic surface: 509.434  Hydrophilic surface: 174.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.