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PUBCHEM-ZINC02075802

 MMsINC code: MMs02869913
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S1C(=NNC1C(O)C(O)C(O)C(O)CO)c1ccc(cc1)C
InChI:   InChI=1/C14H20N2O5S/c1-7-2-4-8(5-3-7)13-15-16-14(22-13)12(21)11(20)10(19)9(18)6-17/h2-5,9-12,14,16-21H,6H2,1H3/t9-,10+,11-,12+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=143.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -2.02048  SlogP: -1.24498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030669  Sterimol/B1: 2.79197  Sterimol/B2: 2.93513  Sterimol/B3: 3.54683
  Sterimol/B4: 5.83807  Sterimol/L: 18.5035 
 
 Surface and Volume Properties
  Accessible surface: 562.696  Positive charged surface: 351.6  Negative charged surface: 211.096  Volume: 291.25
  Hydrophobic surface: 325.386  Hydrophilic surface: 237.31
 
 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.