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IFLAB-ZINC01475710

 MMsINC code: MMs01984781
Type: Neutral
Formula: C12H16N2O3S
SMILES:   S(CC(=O)N(CC)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O3S/c1-3-13(4-2)12(15)9-18-11-8-6-5-7-10(11)14(16)17/h5-8H,3-4,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=75.5164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -3.91751  SlogP: 2.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508505  Sterimol/B1: 2.22147  Sterimol/B2: 3.42201  Sterimol/B3: 4.09376
  Sterimol/B4: 6.08256  Sterimol/L: 14.3302 
 
 Surface and Volume Properties
  Accessible surface: 487.411  Positive charged surface: 265.362  Negative charged surface: 222.049  Volume: 248.125
  Hydrophobic surface: 322.704  Hydrophilic surface: 164.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.