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PUBCHEM-ZINC05434269

 MMsINC code: MMs03268731
Type: Neutral
Formula: C17H19NO5S
SMILES:   S1C2N(C(C(OCc3ccccc3)=O)C1(C)C)C(=O)C2OC(=O)C
InChI:   InChI=1/C17H19NO5S/c1-10(19)23-12-14(20)18-13(17(2,3)24-15(12)18)16(21)22-9-11-7-5-4-6-8-11/h4-8,12-13,15H,9H2,1-3H3/t12-,13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=118.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.407 g/mol  logS: -4.07343  SlogP: 1.9902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631076  Sterimol/B1: 3.2186  Sterimol/B2: 3.75574  Sterimol/B3: 3.98219
  Sterimol/B4: 6.60678  Sterimol/L: 18.2714 
 
 Surface and Volume Properties
  Accessible surface: 597.762  Positive charged surface: 298.044  Negative charged surface: 272.328  Volume: 318.5
  Hydrophobic surface: 405.63  Hydrophilic surface: 192.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.