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CHEMBLOCK-ZINC01421260

 MMsINC code: MMs00518560
Type: Neutral
Formula: C5H6N2O3S
SMILES:   S=C1NC(CC(O)=O)C(=O)N1
InChI:   InChI=1/C5H6N2O3S/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.18 g/mol  logS: -1.2532  SlogP: -1.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100446  Sterimol/B1: 2.57868  Sterimol/B2: 3.43684  Sterimol/B3: 3.46202
  Sterimol/B4: 5.28085  Sterimol/L: 10.6421 
 
 Surface and Volume Properties
  Accessible surface: 327.01  Positive charged surface: 158.844  Negative charged surface: 168.165  Volume: 137
  Hydrophobic surface: 54.8631  Hydrophilic surface: 272.1469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00518561
CHEMBLOCK-ZINC01421260