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NCID-ZINC01595029

 MMsINC code: MMs02249354
Type: Neutral
Formula: C9H13NO3S
SMILES:   S(O)(=O)(=O)c1cc(N(C)C)ccc1C
InChI:   InChI=1/C9H13NO3S/c1-7-4-5-8(10(2)3)6-9(7)14(11,12)13/h4-6H,1-3H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=51.0126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.273 g/mol  logS: -1.52283  SlogP: 0.74202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457889  Sterimol/B1: 2.56039  Sterimol/B2: 3.03925  Sterimol/B3: 3.23236
  Sterimol/B4: 6.26545  Sterimol/L: 11.2284 
 
 Surface and Volume Properties
  Accessible surface: 396.15  Positive charged surface: 250.157  Negative charged surface: 145.993  Volume: 192.5
  Hydrophobic surface: 287.23  Hydrophilic surface: 108.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02249355
NCID-ZINC01595029