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NCID-ZINC01587438

 MMsINC code: MMs02243277
Type: Neutral
Formula: C17H21NO4S
SMILES:   S1\C(=C\C(OCC)=O)\C(NC(OCc2ccccc2)=O)C1(C)C
InChI:   InChI=1/C17H21NO4S/c1-4-21-14(19)10-13-15(17(2,3)23-13)18-16(20)22-11-12-8-6-5-7-9-12/h5-10,15H,4,11H2,1-3H3,(H,18,20)/b13-10+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=41.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.424 g/mol  logS: -4.70972  SlogP: 3.5202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669137  Sterimol/B1: 2.23889  Sterimol/B2: 3.18656  Sterimol/B3: 4.34936
  Sterimol/B4: 10.9895  Sterimol/L: 16.3015 
 
 Surface and Volume Properties
  Accessible surface: 623.234  Positive charged surface: 380.441  Negative charged surface: 237.392  Volume: 320.75
  Hydrophobic surface: 455.271  Hydrophilic surface: 167.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.