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PUBCHEM-ZINC06158956

 MMsINC code: MMs03570041
Type: Neutral
Formula: C6H8N2O2S
SMILES:   S(C(=O)C)C1NC(=O)C=CN1
InChI:   InChI=1/C6H8N2O2S/c1-4(9)11-6-7-3-2-5(10)8-6/h2-3,6-7H,1H3,(H,8,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-20.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -0.7745  SlogP: -0.2172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12692  Sterimol/B1: 2.34983  Sterimol/B2: 3.59259  Sterimol/B3: 3.60651
  Sterimol/B4: 3.96943  Sterimol/L: 11.0437 
 
 Surface and Volume Properties
  Accessible surface: 341.667  Positive charged surface: 189.751  Negative charged surface: 151.916  Volume: 148.5
  Hydrophobic surface: 178.09  Hydrophilic surface: 163.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.