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NCID-ZINC04769021

 MMsINC code: MMs02401750
Type: Neutral
Formula: C7H14N2O2S2
SMILES:   SC(=S)NCCCCC(N)C(O)=O
InChI:   InChI=1/C7H14N2O2S2/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5H,1-4,8H2,(H,10,11)(H2,9,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=18.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.333 g/mol  logS: -2.335  SlogP: 0.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480805  Sterimol/B1: 2.95451  Sterimol/B2: 3.03367  Sterimol/B3: 3.48936
  Sterimol/B4: 3.54476  Sterimol/L: 14.8857 
 
 Surface and Volume Properties
  Accessible surface: 441.618  Positive charged surface: 253.637  Negative charged surface: 187.981  Volume: 202.25
  Hydrophobic surface: 153.076  Hydrophilic surface: 288.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.