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CHEMBLOCK-ZINC00086120

 MMsINC code: MMs00495376
Type: Neutral
Formula: C14H19NO4S
SMILES:   S1CC(NC1c1cc(OCC)c(OCC)cc1)C(O)=O
InChI:   InChI=1/C14H19NO4S/c1-3-18-11-6-5-9(7-12(11)19-4-2)13-15-10(8-20-13)14(16)17/h5-7,10,13,15H,3-4,8H2,1-2H3,(H,16,17)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.89785  SlogP: 2.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434652  Sterimol/B1: 2.56989  Sterimol/B2: 2.97727  Sterimol/B3: 3.82175
  Sterimol/B4: 9.25806  Sterimol/L: 15.2904 
 
 Surface and Volume Properties
  Accessible surface: 559.157  Positive charged surface: 377.053  Negative charged surface: 182.104  Volume: 275.375
  Hydrophobic surface: 349.649  Hydrophilic surface: 209.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00495377
CHEMBLOCK-ZINC00086120