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PUBCHEM-ZINC06761763

 MMsINC code: MMs03855089
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(=O)(=O)(NNC(OC(C)(C)C)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H18N2O4S/c1-15(2,3)21-14(18)16-17-22(19,20)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,17H,1-3H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=87.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -4.72632  SlogP: 2.5578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577375  Sterimol/B1: 3.18164  Sterimol/B2: 3.28539  Sterimol/B3: 4.44753
  Sterimol/B4: 6.51468  Sterimol/L: 16.5712 
 
 Surface and Volume Properties
  Accessible surface: 556.424  Positive charged surface: 301.008  Negative charged surface: 246.024  Volume: 290.875
  Hydrophobic surface: 373.822  Hydrophilic surface: 182.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.