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ASINEX-ZINC04535221

 MMsINC code: MMs00349027
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S1C(=NNC1C(O)C(O)C(O)C(O)C)c1ccc(cc1)C
InChI:   InChI=1/C14H20N2O4S/c1-7-3-5-9(6-4-7)13-15-16-14(21-13)12(20)11(19)10(18)8(2)17/h3-6,8,10-12,14,16-20H,1-2H3/t8-,10-,11-,12-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -2.55023  SlogP: -0.21738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450744  Sterimol/B1: 2.54724  Sterimol/B2: 3.35229  Sterimol/B3: 3.45618
  Sterimol/B4: 6.17165  Sterimol/L: 17.4676 
 
 Surface and Volume Properties
  Accessible surface: 549.564  Positive charged surface: 346.205  Negative charged surface: 203.359  Volume: 289.125
  Hydrophobic surface: 329.468  Hydrophilic surface: 220.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.