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IFLAB-ZINC02457060

 MMsINC code: MMs01990196
Type: Neutral
Formula: C7H16N4O3S
SMILES:   S(O)(=O)(=O)CCN1CCN(CC1)C(N)=N
InChI:   InChI=1/C7H16N4O3S/c8-7(9)11-3-1-10(2-4-11)5-6-15(12,13)14/h1-6H2,(H3,8,9)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=-0.263416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.296 g/mol  logS: 0.12763  SlogP: -2.18043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594228  Sterimol/B1: 2.44392  Sterimol/B2: 3.26827  Sterimol/B3: 3.33514
  Sterimol/B4: 5.09403  Sterimol/L: 13.8269 
 
 Surface and Volume Properties
  Accessible surface: 426.184  Positive charged surface: 291.255  Negative charged surface: 134.93  Volume: 200.5
  Hydrophobic surface: 173.224  Hydrophilic surface: 252.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.