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AURORAFEINCHEMIE-ZINC02507024

 MMsINC code: MMs00453623
Type: Neutral
Formula: C16H19NO3S
SMILES:   S(=O)(C=1C(=O)N(c2c(cccc2)C=1O)C)C1CCCCC1
InChI:   InChI=1/C16H19NO3S/c1-17-13-10-6-5-9-12(13)14(18)15(16(17)19)21(20)11-7-3-2-4-8-11/h5-6,9-11,18H,2-4,7-8H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=68.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -3.58062  SlogP: 2.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122409  Sterimol/B1: 2.19271  Sterimol/B2: 3.9968  Sterimol/B3: 4.82906
  Sterimol/B4: 7.26616  Sterimol/L: 14.6704 
 
 Surface and Volume Properties
  Accessible surface: 504.652  Positive charged surface: 347.988  Negative charged surface: 156.664  Volume: 280.5
  Hydrophobic surface: 410.045  Hydrophilic surface: 94.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00453624
AURORAFEINCHEMIE-ZINC02507024