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NCID-ZINC01733243

 MMsINC code: MMs02355756
Type: Ionized
Formula: C8H15N2O3S2-
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)/p-1

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Potential Energy
Epot(MMFF94)=-19.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.351 g/mol  logS: -2.63088  SlogP: 1.07937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116729  Sterimol/B1: 2.90851  Sterimol/B2: 3.5672  Sterimol/B3: 4.18714
  Sterimol/B4: 4.93424  Sterimol/L: 12.0953 
 
 Surface and Volume Properties
  Accessible surface: 429.312  Positive charged surface: 239.088  Negative charged surface: 190.224  Volume: 210.375
  Hydrophobic surface: 247.66  Hydrophilic surface: 181.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02355755
NCID-ZINC01733243