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PUBCHEM-ZINC05835469

 MMsINC code: MMs03407775
Type: Neutral
Formula: C18H25N3O5S
SMILES:   S(=O)(=O)(N(Cc1cccnc1)C(C(C)C)C(O)NO)c1ccc(OC)cc1
InChI:   InChI=1/C18H25N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17-18,20,22-23H,12H2,1-3H3/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=142.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.48 g/mol  logS: -1.76227  SlogP: 1.8693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134415  Sterimol/B1: 2.23992  Sterimol/B2: 4.19215  Sterimol/B3: 6.42421
  Sterimol/B4: 7.9326  Sterimol/L: 16.0513 
 
 Surface and Volume Properties
  Accessible surface: 578.118  Positive charged surface: 390.881  Negative charged surface: 187.237  Volume: 357.875
  Hydrophobic surface: 390.112  Hydrophilic surface: 188.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.