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IFLAB-ZINC01809355

 MMsINC code: MMs01987179
Type: Neutral
Formula: C15H15NO4S2
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CC(OCCC)=O)C1=S
InChI:   InChI=1/C15H15NO4S2/c1-2-7-20-13(18)9-16-14(19)12(22-15(16)21)8-10-3-5-11(17)6-4-10/h3-6,8,17H,2,7,9H2,1H3/b12-8-

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Potential Energy
Epot(MMFF94)=66.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -4.81315  SlogP: 2.5466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0342378  Sterimol/B1: 2.50398  Sterimol/B2: 3.12872  Sterimol/B3: 4.55317
  Sterimol/B4: 6.64722  Sterimol/L: 19.55 
 
 Surface and Volume Properties
  Accessible surface: 587.225  Positive charged surface: 313.56  Negative charged surface: 273.666  Volume: 297.125
  Hydrophobic surface: 344.658  Hydrophilic surface: 242.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.