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NCID-ZINC01713846

 MMsINC code: MMs02340243
Type: Neutral
Formula: C12H15NO2S
SMILES:   S(=O)(=O)(N(CC=C)CC=C)c1ccccc1
InChI:   InChI=1/C12H15NO2S/c1-3-10-13(11-4-2)16(14,15)12-8-6-5-7-9-12/h3-9H,1-2,10-11H2

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Potential Energy
Epot(MMFF94)=16.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -2.2909  SlogP: 2.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137555  Sterimol/B1: 2.097  Sterimol/B2: 2.83333  Sterimol/B3: 4.77763
  Sterimol/B4: 7.73363  Sterimol/L: 12.7184 
 
 Surface and Volume Properties
  Accessible surface: 436.905  Positive charged surface: 241.859  Negative charged surface: 195.045  Volume: 231.75
  Hydrophobic surface: 297.567  Hydrophilic surface: 139.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.