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NCID-ZINC01733243

 MMsINC code: MMs02355755
Type: Neutral
Formula: C8H16N2O3S2
SMILES:   S(S(O)(=O)=O)CC(NC1CCCCC1)=N
InChI:   InChI=1/C8H16N2O3S2/c9-8(6-14-15(11,12)13)10-7-4-2-1-3-5-7/h7H,1-6H2,(H2,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=0.870745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.359 g/mol  logS: -2.55936  SlogP: 0.85627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0878615  Sterimol/B1: 2.69213  Sterimol/B2: 3.29538  Sterimol/B3: 3.55445
  Sterimol/B4: 4.98446  Sterimol/L: 13.1076 
 
 Surface and Volume Properties
  Accessible surface: 436.998  Positive charged surface: 273.25  Negative charged surface: 163.747  Volume: 212.125
  Hydrophobic surface: 246.32  Hydrophilic surface: 190.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02355756
NCID-ZINC01733243