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CHEMBRIDGE-ZINC02857453

 MMsINC code: MMs00727775
Type: Neutral
Formula: C14H19NO3S
SMILES:   S(CCC(NC(=O)c1ccc(cc1)CC)C(O)=O)C
InChI:   InChI=1/C14H19NO3S/c1-3-10-4-6-11(7-5-10)13(16)15-12(14(17)18)8-9-19-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.70964  SlogP: 2.18507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675778  Sterimol/B1: 3.42018  Sterimol/B2: 3.55861  Sterimol/B3: 4.45231
  Sterimol/B4: 7.05835  Sterimol/L: 14.7327 
 
 Surface and Volume Properties
  Accessible surface: 553.42  Positive charged surface: 323.353  Negative charged surface: 230.067  Volume: 273.125
  Hydrophobic surface: 370.238  Hydrophilic surface: 183.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00727776
CHEMBRIDGE-ZINC02857453