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PUBCHEM-ZINC05828603

 MMsINC code: MMs03404033
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-/m1/s1

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Potential Energy
Epot(MMFF94)=31.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.333 g/mol  logS: -2.39801  SlogP: 0.7842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672732  Sterimol/B1: 2.79821  Sterimol/B2: 3.31363  Sterimol/B3: 3.67535
  Sterimol/B4: 3.83177  Sterimol/L: 14.5784 
 
 Surface and Volume Properties
  Accessible surface: 442.017  Positive charged surface: 248.358  Negative charged surface: 193.659  Volume: 201.375
  Hydrophobic surface: 166.402  Hydrophilic surface: 275.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.