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ASINEX-ZINC00874018

 MMsINC code: MMs00203049
Type: Neutral
Formula: C11H14N2O4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1ccc(N)cc1
InChI:   InChI=1/C11H14N2O4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7,12H2,(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -1.56754  SlogP: 0.5065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150078  Sterimol/B1: 2.93744  Sterimol/B2: 3.34152  Sterimol/B3: 4.96611
  Sterimol/B4: 5.47496  Sterimol/L: 12.6164 
 
 Surface and Volume Properties
  Accessible surface: 453.383  Positive charged surface: 280.685  Negative charged surface: 172.698  Volume: 231.375
  Hydrophobic surface: 262.878  Hydrophilic surface: 190.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00203050
ASINEX-ZINC00874018