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PUBCHEM-ZINC06160715

 MMsINC code: MMs03571988
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S=C1NC(=O)C(CC(O)C)=C(N1)C
InChI:   InChI=1/C8H12N2O2S/c1-4(11)3-6-5(2)9-8(13)10-7(6)12/h4,11H,3H2,1-2H3,(H2,9,10,12,13)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=0.749798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.97035  SlogP: 0.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123776  Sterimol/B1: 2.1871  Sterimol/B2: 2.66776  Sterimol/B3: 3.75262
  Sterimol/B4: 6.50694  Sterimol/L: 12.5135 
 
 Surface and Volume Properties
  Accessible surface: 385.341  Positive charged surface: 219.921  Negative charged surface: 165.42  Volume: 181.25
  Hydrophobic surface: 160.376  Hydrophilic surface: 224.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.