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BACHEM-ZINC02575528

 MMsINC code: MMs00484528
Type: Neutral
Formula: C16H22N2O6S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(Oc1ccc([N+](=O)[O-])cc1)=O)C
InChI:   InChI=1/C16H22N2O6S/c1-16(2,3)24-15(20)17-13(9-10-25-4)14(19)23-12-7-5-11(6-8-12)18(21)22/h5-8,13H,9-10H2,1-4H3,(H,17,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=87.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.426 g/mol  logS: -4.94594  SlogP: 3.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468491  Sterimol/B1: 2.14761  Sterimol/B2: 2.8413  Sterimol/B3: 4.84609
  Sterimol/B4: 9.06693  Sterimol/L: 17.7559 
 
 Surface and Volume Properties
  Accessible surface: 624.334  Positive charged surface: 336.619  Negative charged surface: 287.715  Volume: 337.125
  Hydrophobic surface: 388.709  Hydrophilic surface: 235.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.