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PUBCHEM-ZINC00399844

 MMsINC code: MMs02675295
Type: Neutral
Formula: C8H14N4OS
SMILES:   S=C1N(CC)C(=O)C(N)=C(N)N1CC
InChI:   InChI=1/C8H14N4OS/c1-3-11-6(10)5(9)7(13)12(4-2)8(11)14/h3-4,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=52.3255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.293 g/mol  logS: -2.13042  SlogP: -0.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101083  Sterimol/B1: 2.15283  Sterimol/B2: 3.12766  Sterimol/B3: 3.55395
  Sterimol/B4: 6.91587  Sterimol/L: 10.9404 
 
 Surface and Volume Properties
  Accessible surface: 392.245  Positive charged surface: 263.821  Negative charged surface: 128.424  Volume: 195.875
  Hydrophobic surface: 169.114  Hydrophilic surface: 223.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.