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IBS-ZINC00500303

 MMsINC code: MMs01740868
Type: Neutral
Formula: C6H9N3O2S
SMILES:   S=C1NC(CC(=O)N)C(=O)N1C
InChI:   InChI=1/C6H9N3O2S/c1-9-5(11)3(2-4(7)10)8-6(9)12/h3H,2H2,1H3,(H2,7,10)(H,8,12)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=0.597863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.223 g/mol  logS: -1.42993  SlogP: -1.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836907  Sterimol/B1: 2.73286  Sterimol/B2: 3.39201  Sterimol/B3: 3.54531
  Sterimol/B4: 5.2766  Sterimol/L: 11.366 
 
 Surface and Volume Properties
  Accessible surface: 362.619  Positive charged surface: 224.695  Negative charged surface: 137.924  Volume: 157.875
  Hydrophobic surface: 124.017  Hydrophilic surface: 238.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.