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ENAMINE-ZINC03168387

 MMsINC code: MMs01293414
Type: Neutral
Formula: C11H19N2O5S2+
SMILES:   s1cc([n+](CCCCS(O)(=O)=O)c1N)CC(OCC)=O
InChI:   InChI=1/C11H18N2O5S2/c1-2-18-10(14)7-9-8-19-11(12)13(9)5-3-4-6-20(15,16)17/h8,12H,2-7H2,1H3,(H,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=27.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.414 g/mol  logS: -1.79417  SlogP: 0.09207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107669  Sterimol/B1: 2.26285  Sterimol/B2: 3.20219  Sterimol/B3: 3.24225
  Sterimol/B4: 10.6991  Sterimol/L: 12.7535 
 
 Surface and Volume Properties
  Accessible surface: 542.166  Positive charged surface: 323.386  Negative charged surface: 218.78  Volume: 274.625
  Hydrophobic surface: 301.77  Hydrophilic surface: 240.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01293415
ENAMINE-ZINC03168387