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IBS-ZINC01816614

 MMsINC code: MMs01776870
Type: Ionized
Formula: C22H27N2O4S+
SMILES:   s1cccc1C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C22H26N2O4S/c1-4-13-28-16-9-7-15(8-10-16)20(25)18-19(17-6-5-14-29-17)24(12-11-23(2)3)22(27)21(18)26/h5-10,14,19,26H,4,11-13H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -4.12213  SlogP: 2.3552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132082  Sterimol/B1: 2.29692  Sterimol/B2: 2.98671  Sterimol/B3: 7.14819
  Sterimol/B4: 8.03743  Sterimol/L: 18.8376 
 
 Surface and Volume Properties
  Accessible surface: 705.95  Positive charged surface: 489.442  Negative charged surface: 216.508  Volume: 406.125
  Hydrophobic surface: 517.416  Hydrophilic surface: 188.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01776865
IBS-ZINC01816614