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ASINEX-ZINC02259477

 MMsINC code: MMs00266529
Type: Neutral
Formula: C7H7N5OS3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)N
InChI:   InChI=1/C7H7N5OS3/c8-5-11-12-7(16-5)15-3-4(13)10-6-9-1-2-14-6/h1-2H,3H2,(H2,8,11)(H,9,10,13)

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Potential Energy
Epot(MMFF94)=23.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.365 g/mol  logS: -4.13491  SlogP: 1.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00353266  Sterimol/B1: 2.37454  Sterimol/B2: 2.37556  Sterimol/B3: 2.80197
  Sterimol/B4: 4.66424  Sterimol/L: 17.2106 
 
 Surface and Volume Properties
  Accessible surface: 463.885  Positive charged surface: 232.332  Negative charged surface: 231.553  Volume: 213.375
  Hydrophobic surface: 228.165  Hydrophilic surface: 235.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.