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PUBCHEM-ZINC06485370

 MMsINC code: MMs03761516
Type: Neutral
Formula: C10H18N2O4S2-2
SMILES:   S(CC([N-]CC[N-]C(C(O)=O)CSC)C(O)=O)C
InChI:   InChI=1/C10H18N2O4S2/c1-17-5-7(9(13)14)11-3-4-12-8(6-18-2)10(15)16/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)/q-2/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=136.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.396 g/mol  logS: -1.14864  SlogP: 1.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863611  Sterimol/B1: 2.36177  Sterimol/B2: 3.16386  Sterimol/B3: 5.07631
  Sterimol/B4: 6.12644  Sterimol/L: 16.6692 
 
 Surface and Volume Properties
  Accessible surface: 560.811  Positive charged surface: 339.431  Negative charged surface: 221.38  Volume: 261.125
  Hydrophobic surface: 309.676  Hydrophilic surface: 251.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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.