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CHEMBLOCK-ZINC04619107

 MMsINC code: MMs00562594
Type: Neutral
Formula: C17H20N2O3S
SMILES:   S(=O)(=O)(\N=C(\Nc1ccc(O)c(C)c1C)/C)c1ccc(cc1)C
InChI:   InChI=1/C17H20N2O3S/c1-11-5-7-15(8-6-11)23(21,22)19-14(4)18-16-9-10-17(20)13(3)12(16)2/h5-10,20H,1-4H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=82.9305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.16896  SlogP: 3.53666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786849  Sterimol/B1: 3.37666  Sterimol/B2: 3.53171  Sterimol/B3: 3.8108
  Sterimol/B4: 7.96494  Sterimol/L: 15.3069 
 
 Surface and Volume Properties
  Accessible surface: 575.32  Positive charged surface: 332.878  Negative charged surface: 242.442  Volume: 309.375
  Hydrophobic surface: 466.439  Hydrophilic surface: 108.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.