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PUBCHEM-ZINC05853118

 MMsINC code: MMs03418018
Type: Neutral
Formula: C9H10N2OS2
SMILES:   S1CCN=C1C(O)(C=C)c1sccn1
InChI:   InChI=1/C9H10N2OS2/c1-2-9(12,7-10-3-5-13-7)8-11-4-6-14-8/h2-3,5,12H,1,4,6H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=74.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.324 g/mol  logS: -1.97638  SlogP: 1.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141139  Sterimol/B1: 2.29386  Sterimol/B2: 2.97312  Sterimol/B3: 3.87994
  Sterimol/B4: 7.79163  Sterimol/L: 11.5604 
 
 Surface and Volume Properties
  Accessible surface: 409.886  Positive charged surface: 260.204  Negative charged surface: 149.682  Volume: 198.625
  Hydrophobic surface: 290.884  Hydrophilic surface: 119.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.