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IBS-ZINC02405635

 MMsINC code: MMs01853445
Type: Ionized
Formula: C18H22N3O2S+
SMILES:   S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1N1CC[NH+](CC1)C
InChI:   InChI=1/C18H21N3O2S/c1-3-12-23-15-6-4-14(5-7-15)13-16-17(22)19-18(24-16)21-10-8-20(2)9-11-21/h3-7,13H,1,8-12H2,2H3/p+1/b16-13-

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Potential Energy
Epot(MMFF94)=75.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.64839  SlogP: 1.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431826  Sterimol/B1: 2.56204  Sterimol/B2: 3.16059  Sterimol/B3: 4.40863
  Sterimol/B4: 7.92795  Sterimol/L: 20.3645 
 
 Surface and Volume Properties
  Accessible surface: 634.082  Positive charged surface: 449.845  Negative charged surface: 184.237  Volume: 336.25
  Hydrophobic surface: 414.454  Hydrophilic surface: 219.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01853444
IBS-ZINC02405635