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PUBCHEM-ZINC06692422

 MMsINC code: MMs03840039
Type: Neutral
Formula: C12H22N2O4S2
SMILES:   S(=O)(=O)(CCN1CCN(CC1)CCS(=O)(=O)C=C)C=C
InChI:   InChI=1/C12H22N2O4S2/c1-3-19(15,16)11-9-13-5-7-14(8-6-13)10-12-20(17,18)4-2/h3-4H,1-2,5-12H2

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Potential Energy
Epot(MMFF94)=64.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.45 g/mol  logS: -0.28346  SlogP: -0.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438515  Sterimol/B1: 2.7268  Sterimol/B2: 3.09286  Sterimol/B3: 4.72604
  Sterimol/B4: 5.82584  Sterimol/L: 18.4263 
 
 Surface and Volume Properties
  Accessible surface: 568.612  Positive charged surface: 344.93  Negative charged surface: 223.682  Volume: 287.75
  Hydrophobic surface: 369.034  Hydrophilic surface: 199.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03840040
PUBCHEM-ZINC06692422