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NCID-ZINC01647622

 MMsINC code: MMs02288065
Type: Neutral
Formula: C12H26N2O4S2+2
SMILES:   S(SCC([N+](C)(C)C)C(O)=O)CC([N+](C)(C)C)C(O)=O
InChI:   InChI=1/C12H24N2O4S2/c1-13(2,3)9(11(15)16)7-19-20-8-10(12(17)18)14(4,5)6/h9-10H,7-8H2,1-6H3/p+2/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=191.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.482 g/mol  logS: -1.21292  SlogP: 0.6866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107303  Sterimol/B1: 2.17465  Sterimol/B2: 4.00572  Sterimol/B3: 4.70172
  Sterimol/B4: 5.07144  Sterimol/L: 13.6563 
 
 Surface and Volume Properties
  Accessible surface: 521.693  Positive charged surface: 420.105  Negative charged surface: 101.588  Volume: 295.5
  Hydrophobic surface: 250.318  Hydrophilic surface: 271.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.