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PUBCHEM-ZINC04522237

 MMsINC code: MMs03128070
Type: Neutral
Formula: C17H21N3O7S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
InChI:   InChI=1/C17H21N3O7S/c21-9-12-14(22)15(23)16(24)17(27-12)19-10-4-6-11(7-5-10)28(25,26)20-13-3-1-2-8-18-13/h1-8,12,14-17,19,21-24H,9H2,(H,18,20)/t12-,14+,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.435 g/mol  logS: -1.25835  SlogP: -0.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742675  Sterimol/B1: 2.78881  Sterimol/B2: 3.25031  Sterimol/B3: 4.95034
  Sterimol/B4: 7.08283  Sterimol/L: 16.1568 
 
 Surface and Volume Properties
  Accessible surface: 633.653  Positive charged surface: 406.065  Negative charged surface: 227.588  Volume: 344.375
  Hydrophobic surface: 368.464  Hydrophilic surface: 265.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.