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NCID-ZINC01571600

 MMsINC code: MMs02231631
Type: Neutral
Formula: C12H15NO3S
SMILES:   S1(OC(=CC(N(C)C)C1)c1ccccc1)(=O)=O
InChI:   InChI=1/C12H15NO3S/c1-13(2)11-8-12(16-17(14,15)9-11)10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=50.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.22049  SlogP: 1.3177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0952531  Sterimol/B1: 2.5975  Sterimol/B2: 3.87611  Sterimol/B3: 4.61586
  Sterimol/B4: 6.18714  Sterimol/L: 13.0652 
 
 Surface and Volume Properties
  Accessible surface: 456.132  Positive charged surface: 278.98  Negative charged surface: 177.153  Volume: 231.25
  Hydrophobic surface: 363.004  Hydrophilic surface: 93.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02231632
NCID-ZINC01571600