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PUBCHEM-ZINC01629795

 MMsINC code: MMs02816856
Type: Neutral
Formula: C8H9N3O3S
SMILES:   S=C1NC(=O)C(C(=O)NC2CC2)C(=O)N1
InChI:   InChI=1/C8H9N3O3S/c12-5(9-3-1-2-3)4-6(13)10-8(15)11-7(4)14/h3-4H,1-2H2,(H,9,12)(H2,10,11,13,14,15)

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Potential Energy
Epot(MMFF94)=-19.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -2.2625  SlogP: -1.5879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777115  Sterimol/B1: 2.81429  Sterimol/B2: 2.87445  Sterimol/B3: 3.90922
  Sterimol/B4: 5.0965  Sterimol/L: 13.3131 
 
 Surface and Volume Properties
  Accessible surface: 408.263  Positive charged surface: 210.47  Negative charged surface: 197.793  Volume: 185.875
  Hydrophobic surface: 120.438  Hydrophilic surface: 287.825
 
 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.