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NANOSIN-ZINC03108229

 MMsINC code: MMs02202673
Type: Neutral
Formula: C12H19NO3S
SMILES:   S(Oc1ccccc1)(=O)(=O)CCN(CC)CC
InChI:   InChI=1/C12H19NO3S/c1-3-13(4-2)10-11-17(14,15)16-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=47.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -2.21066  SlogP: 1.737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182752  Sterimol/B1: 2.13768  Sterimol/B2: 4.3075  Sterimol/B3: 4.579
  Sterimol/B4: 5.77886  Sterimol/L: 13.2146 
 
 Surface and Volume Properties
  Accessible surface: 483.636  Positive charged surface: 295.949  Negative charged surface: 187.688  Volume: 246.75
  Hydrophobic surface: 367.193  Hydrophilic surface: 116.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02202674
NANOSIN-ZINC03108229