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PUBCHEM-ZINC01614142

 MMsINC code: MMs02816325
Type: Neutral
Formula: C10H12N2O3S
SMILES:   S=C1NC(=O)N(C=C1C)C1OC(C=C1)CO
InChI:   InChI=1/C10H12N2O3S/c1-6-4-12(10(14)11-9(6)16)8-3-2-7(5-13)15-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,16)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=42.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -2.05278  SlogP: 0.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181101  Sterimol/B1: 2.80838  Sterimol/B2: 3.56923  Sterimol/B3: 4.45342
  Sterimol/B4: 5.34579  Sterimol/L: 11.3726 
 
 Surface and Volume Properties
  Accessible surface: 413.157  Positive charged surface: 239.509  Negative charged surface: 173.648  Volume: 208.625
  Hydrophobic surface: 201.561  Hydrophilic surface: 211.596
 
 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.