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IFLAB-ZINC04553812

 MMsINC code: MMs02058897
Type: Neutral
Formula: C17H15NO3S3
SMILES:   s1cccc1C(S(=O)(=O)c1sccc1)CNC(=O)c1ccccc1
InChI:   InChI=1/C17H15NO3S3/c19-17(13-6-2-1-3-7-13)18-12-15(14-8-4-10-22-14)24(20,21)16-9-5-11-23-16/h1-11,15H,12H2,(H,18,19)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=72.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -5.00562  SlogP: 3.8501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453894  Sterimol/B1: 3.42826  Sterimol/B2: 4.28332  Sterimol/B3: 4.59176
  Sterimol/B4: 6.09939  Sterimol/L: 15.9741 
 
 Surface and Volume Properties
  Accessible surface: 581.92  Positive charged surface: 268.656  Negative charged surface: 313.264  Volume: 325.375
  Hydrophobic surface: 501.857  Hydrophilic surface: 80.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.