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ENAMINE-ZINC03886864

 MMsINC code: MMs01528169
Type: Neutral
Formula: C12H15N2O5S+
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1cc([N+](=O)C)ccc1
InChI:   InChI=1/C12H14N2O5S/c1-13(17)9-4-2-5-10(8-9)20(18,19)14-7-3-6-11(14)12(15)16/h2,4-5,8,11H,3,6-7H2,1H3/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=75.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -2.17322  SlogP: 0.9645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124067  Sterimol/B1: 2.58056  Sterimol/B2: 3.36262  Sterimol/B3: 5.31133
  Sterimol/B4: 5.53498  Sterimol/L: 13.2643 
 
 Surface and Volume Properties
  Accessible surface: 474.977  Positive charged surface: 269.691  Negative charged surface: 205.287  Volume: 251.75
  Hydrophobic surface: 323.52  Hydrophilic surface: 151.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01528170
ENAMINE-ZINC03886864