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ASINEX-ZINC00874020

 MMsINC code: MMs00203051
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-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3678 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: 0.133814  Sterimol/B1: 3.57817  Sterimol/B2: 4.02841  Sterimol/B3: 4.15007
  Sterimol/B4: 5.01768  Sterimol/L: 12.5238 
 
 Surface and Volume Properties
  Accessible surface: 442.226  Positive charged surface: 285.801  Negative charged surface: 156.425  Volume: 228.25
  Hydrophobic surface: 261.464  Hydrophilic surface: 180.762
 
 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


MMs00203052
ASINEX-ZINC00874020