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PUBCHEM-ZINC01530521

 MMsINC code: MMs02813349
Type: Neutral
Formula: C11H16N2O4S
SMILES:   S(CCN)C=1CC2N(C(=O)C2C(O)C)C=1C(O)=O
InChI:   InChI=1/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.325 g/mol  logS: -1.03387  SlogP: -0.414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118767  Sterimol/B1: 2.49796  Sterimol/B2: 2.56515  Sterimol/B3: 5.1069
  Sterimol/B4: 6.50627  Sterimol/L: 13.9611 
 
 Surface and Volume Properties
  Accessible surface: 470.052  Positive charged surface: 295.917  Negative charged surface: 136.481  Volume: 238
  Hydrophobic surface: 202.692  Hydrophilic surface: 267.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.