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ASINEX-ZINC04969346

 MMsINC code: MMs00418361
Type: Ionized
Formula: C12H23N4OS+
SMILES:   s1c(cnc1NC(=O)CNCC[NH+](CC)CC)C
InChI:   InChI=1/C12H22N4OS/c1-4-16(5-2)7-6-13-9-11(17)15-12-14-8-10(3)18-12/h8,13H,4-7,9H2,1-3H3,(H,14,15,17)/p+1

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Potential Energy
Epot(MMFF94)=34.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.409 g/mol  logS: -1.66659  SlogP: -0.09568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263315  Sterimol/B1: 2.19425  Sterimol/B2: 3.05852  Sterimol/B3: 3.45768
  Sterimol/B4: 6.73015  Sterimol/L: 18.2513 
 
 Surface and Volume Properties
  Accessible surface: 567.341  Positive charged surface: 408.469  Negative charged surface: 158.872  Volume: 278.375
  Hydrophobic surface: 414.965  Hydrophilic surface: 152.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00418360
ASINEX-ZINC04969346