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PUBCHEM-ZINC05386656

 MMsINC code: MMs03255070
Type: Neutral
Formula: C15H17N3O6S
SMILES:   S(Cc1ccccc1)C1=NN(C2OC(CO)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C15H17N3O6S/c19-6-9-10(20)11(21)14(24-9)18-15(23)16-12(22)13(17-18)25-7-8-4-2-1-3-5-8/h1-5,9-11,14,19-21H,6-7H2,(H,16,22,23)/t9-,10+,11+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=117.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.382 g/mol  logS: -2.95286  SlogP: -0.5095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176785  Sterimol/B1: 4.35047  Sterimol/B2: 4.40566  Sterimol/B3: 4.58882
  Sterimol/B4: 6.75902  Sterimol/L: 14.4022 
 
 Surface and Volume Properties
  Accessible surface: 573.76  Positive charged surface: 331.543  Negative charged surface: 242.216  Volume: 309.5
  Hydrophobic surface: 266.747  Hydrophilic surface: 307.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03255071
PUBCHEM-ZINC05386656