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MAYBRIDGE-ZINC00130770

 MMsINC code: MMs02137259
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(C(C[N+](=O)[O-])c1ccc(cc1)C)c1ccccc1N
InChI:   InChI=1/C15H16N2O2S/c1-11-6-8-12(9-7-11)15(10-17(18)19)20-14-5-3-2-4-13(14)16/h2-9,15H,10,16H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -5.12969  SlogP: 3.78282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.249933  Sterimol/B1: 2.91562  Sterimol/B2: 3.33308  Sterimol/B3: 4.59981
  Sterimol/B4: 8.88851  Sterimol/L: 12.5266 
 
 Surface and Volume Properties
  Accessible surface: 509.588  Positive charged surface: 278.647  Negative charged surface: 230.942  Volume: 269.875
  Hydrophobic surface: 368.253  Hydrophilic surface: 141.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.