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SIAL-ZINC04533231

 MMsINC code: MMs03918612
Type: Neutral
Formula: C8H17N3O2S
SMILES:   S(=O)(=O)(N=[N+]=[N-])C(CCCCCC)C
InChI:   InChI=1/C8H17N3O2S/c1-3-4-5-6-7-8(2)14(12,13)11-10-9/h8H,3-7H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.42835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.309 g/mol  logS: -2.89682  SlogP: 2.9854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538388  Sterimol/B1: 2.88015  Sterimol/B2: 3.59779  Sterimol/B3: 4.49066
  Sterimol/B4: 4.80605  Sterimol/L: 14.6795 
 
 Surface and Volume Properties
  Accessible surface: 445.031  Positive charged surface: 257.267  Negative charged surface: 187.764  Volume: 205.75
  Hydrophobic surface: 262.682  Hydrophilic surface: 182.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.