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PUBCHEM-ZINC06204414

 MMsINC code: MMs03612009
Type: Neutral
Formula: C18H28N2O5S
SMILES:   S1C(=NNC1C(O)(C(O)(C(O)(C(O)(CO)C)C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C18H28N2O5S/c1-11-6-8-12(9-7-11)13-19-20-14(26-13)16(3,23)18(5,25)17(4,24)15(2,22)10-21/h6-9,14,20-25H,10H2,1-5H3/t14-,15+,16-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=265.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.497 g/mol  logS: -3.32932  SlogP: 0.31542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682696  Sterimol/B1: 3.34192  Sterimol/B2: 3.73763  Sterimol/B3: 3.94968
  Sterimol/B4: 4.69897  Sterimol/L: 19.1519 
 
 Surface and Volume Properties
  Accessible surface: 598.055  Positive charged surface: 354.605  Negative charged surface: 243.45  Volume: 353.75
  Hydrophobic surface: 359.661  Hydrophilic surface: 238.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.