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IBS-ZINC05324524

 MMsINC code: MMs01939445
Type: Ionized
Formula: C21H30N3OS+
SMILES:   S(CC[NH+](CC)CC)c1nc(nc2CC(OCc12)(C)C)-c1ccccc1
InChI:   InChI=1/C21H29N3OS/c1-5-24(6-2)12-13-26-20-17-15-25-21(3,4)14-18(17)22-19(23-20)16-10-8-7-9-11-16/h7-11H,5-6,12-15H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=58.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.557 g/mol  logS: -5.94139  SlogP: 3.27807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784279  Sterimol/B1: 2.05327  Sterimol/B2: 3.0212  Sterimol/B3: 6.37771
  Sterimol/B4: 9.53186  Sterimol/L: 16.6763 
 
 Surface and Volume Properties
  Accessible surface: 681.853  Positive charged surface: 466.477  Negative charged surface: 209.134  Volume: 388.875
  Hydrophobic surface: 522.063  Hydrophilic surface: 159.79
 
 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:


MMs01939444
IBS-ZINC05324524