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IBS-ZINC02371724

 MMsINC code: MMs01846037
Type: Ionized
Formula: C22H27N4OS+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2CC[NH+](CC2)CC)cc1)C
InChI:   InChI=1/C22H26N4OS/c1-3-25-10-12-26(13-11-25)15-21(27)23-18-7-5-17(6-8-18)22-24-19-9-4-16(2)14-20(19)28-22/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,27)/p+1

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Potential Energy
Epot(MMFF94)=103.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.551 g/mol  logS: -5.6791  SlogP: 2.43062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259731  Sterimol/B1: 2.21471  Sterimol/B2: 2.36594  Sterimol/B3: 4.82327
  Sterimol/B4: 6.21649  Sterimol/L: 23.5273 
 
 Surface and Volume Properties
  Accessible surface: 713.328  Positive charged surface: 483.899  Negative charged surface: 229.429  Volume: 394.75
  Hydrophobic surface: 601.733  Hydrophilic surface: 111.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01846036
IBS-ZINC02371724