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NCID-ZINC05662990

 MMsINC code: MMs02483957
Type: Neutral
Formula: C7H8N2OS2
SMILES:   S1CC(=O)N(C1C)c1sccn1
InChI:   InChI=1/C7H8N2OS2/c1-5-9(6(10)4-12-5)7-8-2-3-11-7/h2-3,5H,4H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.286 g/mol  logS: -2.30101  SlogP: 1.5689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693409  Sterimol/B1: 2.41624  Sterimol/B2: 2.53734  Sterimol/B3: 3.37366
  Sterimol/B4: 6.30292  Sterimol/L: 10.7629 
 
 Surface and Volume Properties
  Accessible surface: 357.913  Positive charged surface: 206.175  Negative charged surface: 151.737  Volume: 167.75
  Hydrophobic surface: 250.31  Hydrophilic surface: 107.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.