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PUBCHEM-ZINC06521456

 MMsINC code: MMs03779842
Type: Neutral
Formula: C9H13N3O3S
SMILES:   S1CC(OC1CO)N1C=C(C)C(=NC1=O)N
InChI:   InChI=1/C9H13N3O3S/c1-5-2-12(9(14)11-8(5)10)6-4-16-7(3-13)15-6/h2,6-7,13H,3-4H2,1H3,(H2,10,11,14)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=35.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -1.36705  SlogP: 0.0909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101538  Sterimol/B1: 2.46982  Sterimol/B2: 2.80472  Sterimol/B3: 4.41821
  Sterimol/B4: 5.1175  Sterimol/L: 12.7946 
 
 Surface and Volume Properties
  Accessible surface: 429.051  Positive charged surface: 285.962  Negative charged surface: 143.089  Volume: 210.25
  Hydrophobic surface: 220.359  Hydrophilic surface: 208.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.