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PUBCHEM-ZINC05338388

 MMsINC code: MMs03244479
Type: Neutral
Formula: C11H16N2O3S
SMILES:   S=C(Nc1ccccc1)NC(CO)(CO)CO
InChI:   InChI=1/C11H16N2O3S/c14-6-11(7-15,8-16)13-10(17)12-9-4-2-1-3-5-9/h1-5,14-16H,6-8H2,(H2,12,13,17)

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Potential Energy
Epot(MMFF94)=140.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -2.03721  SlogP: -0.3113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980425  Sterimol/B1: 3.15604  Sterimol/B2: 3.5789  Sterimol/B3: 4.06125
  Sterimol/B4: 4.33518  Sterimol/L: 14.3573 
 
 Surface and Volume Properties
  Accessible surface: 462.399  Positive charged surface: 318.58  Negative charged surface: 143.818  Volume: 232.5
  Hydrophobic surface: 265.18  Hydrophilic surface: 197.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.