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PUBCHEM-ZINC00011704

 MMsINC code: MMs02626486
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+/m1/s1

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Potential Energy
Epot(MMFF94)=24.5834 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: 0.0653338  Sterimol/B1: 2.00124  Sterimol/B2: 2.8096  Sterimol/B3: 3.26407
  Sterimol/B4: 6.88472  Sterimol/L: 13.0618 
 
 Surface and Volume Properties
  Accessible surface: 432.989  Positive charged surface: 250.519  Negative charged surface: 182.47  Volume: 210.5
  Hydrophobic surface: 207.28  Hydrophilic surface: 225.709
 
 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.