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IBS-ZINC02361148

 MMsINC code: MMs01843248
Type: Ionized
Formula: C25H32NOS+
SMILES:   s1cccc1C([NH2+]CCC(Cc1ccccc1)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H31NOS/c1-19(2)27-24-13-11-22(12-14-24)23(18-21-8-5-4-6-9-21)15-16-26-20(3)25-10-7-17-28-25/h4-14,17,19-20,23,26H,15-16,18H2,1-3H3/p+1/t20-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.603 g/mol  logS: -5.98819  SlogP: 5.67177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561694  Sterimol/B1: 3.26116  Sterimol/B2: 4.299  Sterimol/B3: 4.7821
  Sterimol/B4: 8.34886  Sterimol/L: 18.9049 
 
 Surface and Volume Properties
  Accessible surface: 744.343  Positive charged surface: 472.016  Negative charged surface: 272.327  Volume: 426
  Hydrophobic surface: 667.883  Hydrophilic surface: 76.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01843247
IBS-ZINC02361148