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NCID-ZINC05012338

 MMsINC code: MMs02428031
Type: Neutral
Formula: C6H8N2O2S
SMILES:   S(C)C=1NC(=O)C(=CN=1)CO
InChI:   InChI=1/C6H8N2O2S/c1-11-6-7-2-4(3-9)5(10)8-6/h2,9H,3H2,1H3,(H,7,8,10)

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Potential Energy
Epot(MMFF94)=-14.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -1.52149  SlogP: -0.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242198  Sterimol/B1: 2.37527  Sterimol/B2: 2.37554  Sterimol/B3: 2.71536
  Sterimol/B4: 4.80577  Sterimol/L: 11.4761 
 
 Surface and Volume Properties
  Accessible surface: 345.077  Positive charged surface: 224.646  Negative charged surface: 120.431  Volume: 146.5
  Hydrophobic surface: 161.832  Hydrophilic surface: 183.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.