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IFLAB-ZINC01792306

 MMsINC code: MMs01986546
Type: Neutral
Formula: C17H19NO4S2
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N(C(C(OCCOC)=O)C)C1=S
InChI:   InChI=1/C17H19NO4S2/c1-11-4-6-13(7-5-11)10-14-15(19)18(17(23)24-14)12(2)16(20)22-9-8-21-3/h4-7,10,12H,8-9H2,1-3H3/b14-10-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=111.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.474 g/mol  logS: -5.58989  SlogP: 2.77432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359227  Sterimol/B1: 2.44883  Sterimol/B2: 3.49455  Sterimol/B3: 4.34486
  Sterimol/B4: 5.33571  Sterimol/L: 20.3612 
 
 Surface and Volume Properties
  Accessible surface: 628.459  Positive charged surface: 382.139  Negative charged surface: 246.32  Volume: 330.875
  Hydrophobic surface: 462.92  Hydrophilic surface: 165.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.