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NCID-ZINC01579501

 MMsINC code: MMs02237304
Type: Ionized
Formula: C12H30N2O2S2+2
SMILES:   S(SCC[NH+](CC)CC)(=O)(=O)CC[NH+](CC)CC
InChI:   InChI=1/C12H28N2O2S2/c1-5-13(6-2)9-11-17-18(15,16)12-10-14(7-3)8-4/h5-12H2,1-4H3/p+2

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Potential Energy
Epot(MMFF94)=15.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.516 g/mol  logS: -1.86135  SlogP: -1.1012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463012  Sterimol/B1: 2.41481  Sterimol/B2: 2.91185  Sterimol/B3: 4.44055
  Sterimol/B4: 6.75633  Sterimol/L: 16.7386 
 
 Surface and Volume Properties
  Accessible surface: 592.98  Positive charged surface: 421.414  Negative charged surface: 171.566  Volume: 308.375
  Hydrophobic surface: 390.993  Hydrophilic surface: 201.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02237303
NCID-ZINC01579501