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PUBCHEM-ZINC02047446

 MMsINC code: MMs02865388
Type: Neutral
Formula: C4H8N2OS2
SMILES:   SC(=S)C(NC)C(=O)N
InChI:   InChI=1/C4H8N2OS2/c1-6-2(3(5)7)4(8)9/h2,6H,1H3,(H2,5,7)(H,8,9)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=45.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.253 g/mol  logS: -2.26509  SlogP: -0.6831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164423  Sterimol/B1: 2.6359  Sterimol/B2: 3.6634  Sterimol/B3: 4.4069
  Sterimol/B4: 4.68937  Sterimol/L: 9.65769 
 
 Surface and Volume Properties
  Accessible surface: 327.539  Positive charged surface: 177.964  Negative charged surface: 149.576  Volume: 140.75
  Hydrophobic surface: 111.453  Hydrophilic surface: 216.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.