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ENAMINE-ZINC03243754

 MMsINC code: MMs01326377
Type: Neutral
Formula: C14H19NO6S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(C(O)=O)c(OC)cc1
InChI:   InChI=1/C14H19NO6S/c1-9-7-15(8-10(2)21-9)22(18,19)11-4-5-13(20-3)12(6-11)14(16)17/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.373 g/mol  logS: -2.26412  SlogP: 1.1913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208453  Sterimol/B1: 2.60039  Sterimol/B2: 4.01615  Sterimol/B3: 5.91095
  Sterimol/B4: 6.18474  Sterimol/L: 13.4468 
 
 Surface and Volume Properties
  Accessible surface: 518.098  Positive charged surface: 356.687  Negative charged surface: 161.411  Volume: 287.75
  Hydrophobic surface: 318.103  Hydrophilic surface: 199.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01326378
ENAMINE-ZINC03243754