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IFLAB-ZINC04496481

 MMsINC code: MMs02054459
Type: Neutral
Formula: C15H15NO3S2
SMILES:   s1ccc(C(OC)=O)c1NC(=O)CSc1ccc(cc1)C
InChI:   InChI=1/C15H15NO3S2/c1-10-3-5-11(6-4-10)21-9-13(17)16-14-12(7-8-20-14)15(18)19-2/h3-8H,9H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=69.4719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -5.22337  SlogP: 3.57392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00587519  Sterimol/B1: 2.37749  Sterimol/B2: 2.51225  Sterimol/B3: 3.56633
  Sterimol/B4: 6.42539  Sterimol/L: 17.4628 
 
 Surface and Volume Properties
  Accessible surface: 568.386  Positive charged surface: 324.136  Negative charged surface: 244.25  Volume: 289.75
  Hydrophobic surface: 466.994  Hydrophilic surface: 101.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.