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APOLLO-ZINC02572564

 MMsINC code: MMs00054764
Type: Neutral
Formula: C5H6N2O2S
SMILES:   S=C1NC(=O)C(=CN1)CO
InChI:   InChI=1/C5H6N2O2S/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)

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Potential Energy
Epot(MMFF94)=-13.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.181 g/mol  logS: -1.45506  SlogP: -1.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231263  Sterimol/B1: 2.37499  Sterimol/B2: 2.37513  Sterimol/B3: 2.38753
  Sterimol/B4: 5.23809  Sterimol/L: 11.1516 
 
 Surface and Volume Properties
  Accessible surface: 309.019  Positive charged surface: 161.527  Negative charged surface: 147.492  Volume: 129.125
  Hydrophobic surface: 79.3121  Hydrophilic surface: 229.7069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.