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IFLAB-ZINC04061742

 MMsINC code: MMs02010888
Type: Ionized
Formula: C23H34N3O2S+
SMILES:   s1cccc1C([NH+]1CCN(CC1)c1ccc(OC)cc1)C(NC(=O)CC(C)C)C
InChI:   InChI=1/C23H33N3O2S/c1-17(2)16-22(27)24-18(3)23(21-6-5-15-29-21)26-13-11-25(12-14-26)19-7-9-20(28-4)10-8-19/h5-10,15,17-18,23H,11-14,16H2,1-4H3,(H,24,27)/p+1/t18-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.61 g/mol  logS: -4.69893  SlogP: 2.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713862  Sterimol/B1: 2.72743  Sterimol/B2: 4.78258  Sterimol/B3: 5.48465
  Sterimol/B4: 5.65065  Sterimol/L: 21.8595 
 
 Surface and Volume Properties
  Accessible surface: 710.111  Positive charged surface: 515.005  Negative charged surface: 195.106  Volume: 433.875
  Hydrophobic surface: 598.348  Hydrophilic surface: 111.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02010887
IFLAB-ZINC04061742