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PUBCHEM-ZINC06378933

 MMsINC code: MMs03692240
Type: Neutral
Formula: C5H8N4O2S
SMILES:   S(=O)(NC1=NC(=O)NC=C1)NC
InChI:   InChI=1/C5H8N4O2S/c1-6-12(11)9-4-2-3-7-5(10)8-4/h2-3,6H,1H3,(H2,7,8,9,10)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.72319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.211 g/mol  logS: -0.57768  SlogP: -0.9905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168722  Sterimol/B1: 2.40864  Sterimol/B2: 3.05687  Sterimol/B3: 4.00788
  Sterimol/B4: 4.10297  Sterimol/L: 12.3019 
 
 Surface and Volume Properties
  Accessible surface: 366.707  Positive charged surface: 242.222  Negative charged surface: 124.485  Volume: 151.625
  Hydrophobic surface: 170.722  Hydrophilic surface: 195.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.