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CHEMBLOCK-ZINC00097993

 MMsINC code: MMs00497271
Type: Neutral
Formula: C16H15NO4S
SMILES:   S1(=O)(=O)c2c(C(=N)C1c1ccccc1)c(OC)cc(OC)c2
InChI:   InChI=1/C16H15NO4S/c1-20-11-8-12(21-2)14-13(9-11)22(18,19)16(15(14)17)10-6-4-3-5-7-10/h3-9,16-17H,1-2H3/b17-15+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=93.0178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.365 g/mol  logS: -4.04874  SlogP: 2.69577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110431  Sterimol/B1: 3.39618  Sterimol/B2: 3.73284  Sterimol/B3: 4.72548
  Sterimol/B4: 6.50294  Sterimol/L: 15.3008 
 
 Surface and Volume Properties
  Accessible surface: 520.727  Positive charged surface: 325.584  Negative charged surface: 195.142  Volume: 279.75
  Hydrophobic surface: 405.448  Hydrophilic surface: 115.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00497272
CHEMBLOCK-ZINC00097993