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ASINEX-ZINC04230353

 MMsINC code: MMs00319326
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C14H20N2O4S/c1-3-20-14(17)12-4-6-13(7-5-12)21(18,19)16-10-8-15(2)9-11-16/h4-7H,3,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -2.05411  SlogP: 0.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559638  Sterimol/B1: 2.46153  Sterimol/B2: 3.02213  Sterimol/B3: 4.94614
  Sterimol/B4: 5.79118  Sterimol/L: 17.771 
 
 Surface and Volume Properties
  Accessible surface: 548.78  Positive charged surface: 391.211  Negative charged surface: 157.569  Volume: 287
  Hydrophobic surface: 429.891  Hydrophilic surface: 118.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00319327
ASINEX-ZINC04230353