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ASINEX-ZINC04993384

 MMsINC code: MMs00425983
Type: Neutral
Formula: C6H7N3O3S
SMILES:   S=C1NC(=O)C(NC(=O)C)C(=O)N1
InChI:   InChI=1/C6H7N3O3S/c1-2(10)7-3-4(11)8-6(13)9-5(3)12/h3H,1H3,(H,7,10)(H2,8,9,11,12,13)

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Potential Energy
Epot(MMFF94)=7.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.206 g/mol  logS: -1.961  SlogP: -1.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947316  Sterimol/B1: 2.83887  Sterimol/B2: 3.71591  Sterimol/B3: 4.00854
  Sterimol/B4: 4.1608  Sterimol/L: 12.3983 
 
 Surface and Volume Properties
  Accessible surface: 362.726  Positive charged surface: 176.177  Negative charged surface: 186.549  Volume: 160.125
  Hydrophobic surface: 99.6018  Hydrophilic surface: 263.1242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.