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ASINEX-ZINC05001604

 MMsINC code: MMs00430874
Type: Ionized
Formula: C15H22N5OS2+
SMILES:   s1cccc1CNC(=O)C[NH+]1CCCC1c1nnc(SC)n1C
InChI:   InChI=1/C15H21N5OS2/c1-19-14(17-18-15(19)22-2)12-6-3-7-20(12)10-13(21)16-9-11-5-4-8-23-11/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,16,21)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=26.0553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.507 g/mol  logS: -3.47893  SlogP: 1.3558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822029  Sterimol/B1: 2.42892  Sterimol/B2: 5.049  Sterimol/B3: 5.84822
  Sterimol/B4: 6.70933  Sterimol/L: 15.8249 
 
 Surface and Volume Properties
  Accessible surface: 628.315  Positive charged surface: 395.266  Negative charged surface: 233.05  Volume: 331.375
  Hydrophobic surface: 494.35  Hydrophilic surface: 133.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00430873
ASINEX-ZINC05001604