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NCID-ZINC01864990

 MMsINC code: MMs02374844
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-/m0/s1

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Potential Energy
Epot(MMFF94)=71.3443 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: 0.146234  Sterimol/B1: 2.29021  Sterimol/B2: 2.96378  Sterimol/B3: 3.89452
  Sterimol/B4: 7.78115  Sterimol/L: 11.5887 
 
 Surface and Volume Properties
  Accessible surface: 411.023  Positive charged surface: 258.259  Negative charged surface: 152.764  Volume: 197.875
  Hydrophobic surface: 290.527  Hydrophilic surface: 120.496
 
 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.