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NCID-ZINC05940496

 MMsINC code: MMs02512227
Type: Neutral
Formula: C16H18N2O5S
SMILES:   S(=O)(C1CC(OC1CO)N1C=C(C)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C16H18N2O5S/c1-10-8-18(16(21)17-15(10)20)14-7-13(12(9-19)23-14)24(22)11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,17,20,21)/t12-,13+,14-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=38.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.395 g/mol  logS: -2.57996  SlogP: 0.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910465  Sterimol/B1: 2.69081  Sterimol/B2: 4.70222  Sterimol/B3: 4.70946
  Sterimol/B4: 7.00987  Sterimol/L: 14.6325 
 
 Surface and Volume Properties
  Accessible surface: 567.149  Positive charged surface: 349.624  Negative charged surface: 217.525  Volume: 305.875
  Hydrophobic surface: 362.438  Hydrophilic surface: 204.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.