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CHEMBLOCK-ZINC00034859

 MMsINC code: MMs00487039
Type: Neutral
Formula: C13H17NO4S
SMILES:   S1CC(NC1c1cc(OCC)c(OC)cc1)C(O)=O
InChI:   InChI=1/C13H17NO4S/c1-3-18-11-6-8(4-5-10(11)17-2)12-14-9(7-19-12)13(15)16/h4-6,9,12,14H,3,7H2,1-2H3,(H,15,16)/t9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.57064  SlogP: 1.9776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047772  Sterimol/B1: 2.57212  Sterimol/B2: 3.42461  Sterimol/B3: 3.87989
  Sterimol/B4: 8.00428  Sterimol/L: 15.1135 
 
 Surface and Volume Properties
  Accessible surface: 518.761  Positive charged surface: 354.329  Negative charged surface: 164.432  Volume: 257.375
  Hydrophobic surface: 330.201  Hydrophilic surface: 188.56
 
 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


MMs00487040
CHEMBLOCK-ZINC00034859