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ENAMINE-ZINC06881440

 MMsINC code: MMs01709749
Type: Neutral
Formula: C23H38N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(CCC)C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C23H37N3O3S/c1-3-7-19(2)24-23(27)18-25-14-16-26(17-15-25)30(28,29)22-12-10-21(11-13-22)20-8-5-4-6-9-20/h10-13,19-20H,3-9,14-18H2,1-2H3,(H,24,27)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.641 g/mol  logS: -5.81274  SlogP: 1.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111034  Sterimol/B1: 2.5132  Sterimol/B2: 4.05409  Sterimol/B3: 6.22417
  Sterimol/B4: 9.57382  Sterimol/L: 17.6365 
 
 Surface and Volume Properties
  Accessible surface: 744.772  Positive charged surface: 553.177  Negative charged surface: 191.595  Volume: 442.25
  Hydrophobic surface: 584.382  Hydrophilic surface: 160.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01709750
ENAMINE-ZINC06881440