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ENAMINE-ZINC05156587

MMsINC code: MMs01593290

Type: Ionized
Formula: C12H21N2O4S+
SMILES:   S(=O)(=O)(NCC[NH+](C)C)c1cc(OC)ccc1OC
InChI:   InChI=1/C12H20N2O4S/c1-14(2)8-7-13-19(15,16)12-9-10(17-3)5-6-11(12)18-4/h5-6,9,13H,7-8H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.376 g/mol  logS: -1.19712  SlogP: -0.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105467  Sterimol/B1: 3.03022  Sterimol/B2: 4.12119  Sterimol/B3: 4.69904
  Sterimol/B4: 5.18698  Sterimol/L: 15.5151 
 
 Surface and Volume Properties
  Accessible surface: 528.889  Positive charged surface: 416.527  Negative charged surface: 112.361  Volume: 276
  Hydrophobic surface: 381.228  Hydrophilic surface: 147.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01593289
ENAMINE-ZINC05156587