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PUBCHEM-ZINC05960847

 MMsINC code: MMs03462086
Type: Neutral
Formula: C16H17NO4S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(OC(CC)C)=O)C1=S
InChI:   InChI=1/C16H17NO4S2/c1-3-10(2)21-14(19)9-17-15(20)13(23-16(17)22)8-11-4-6-12(18)7-5-11/h4-8,10,18H,3,9H2,1-2H3/b13-8+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=59.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -5.14036  SlogP: 2.9351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0517369  Sterimol/B1: 2.51337  Sterimol/B2: 2.8947  Sterimol/B3: 3.80121
  Sterimol/B4: 9.53397  Sterimol/L: 14.9641 
 
 Surface and Volume Properties
  Accessible surface: 596.672  Positive charged surface: 321.352  Negative charged surface: 275.32  Volume: 312.375
  Hydrophobic surface: 349.367  Hydrophilic surface: 247.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.