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NCID-ZINC04825166

 MMsINC code: MMs02410522
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S=C1NC2C(OC(CO)C(O)C2O)N1c1ccccc1
InChI:   InChI=1/C13H16N2O4S/c16-6-8-10(17)11(18)9-12(19-8)15(13(20)14-9)7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2,(H,14,20)/t8-,9-,10+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=108.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.48921  SlogP: -0.8113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188501  Sterimol/B1: 3.50514  Sterimol/B2: 4.0395  Sterimol/B3: 5.01676
  Sterimol/B4: 6.31325  Sterimol/L: 12.4015 
 
 Surface and Volume Properties
  Accessible surface: 477.651  Positive charged surface: 301.713  Negative charged surface: 175.938  Volume: 259
  Hydrophobic surface: 255.586  Hydrophilic surface: 222.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.