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NCID-ZINC05201359

 MMsINC code: MMs02447457
Type: Neutral
Formula: C11H16N2O5S
SMILES:   S(CC)C1C(O)C(OC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C11H16N2O5S/c1-2-19-9-8(16)6(5-14)18-10(9)13-4-3-7(15)12-11(13)17/h3-4,6,8-10,14,16H,2,5H2,1H3,(H,12,15,17)/t6-,8+,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.39328  SlogP: -0.7483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209057  Sterimol/B1: 2.52245  Sterimol/B2: 2.55411  Sterimol/B3: 4.78191
  Sterimol/B4: 8.26883  Sterimol/L: 12.3512 
 
 Surface and Volume Properties
  Accessible surface: 479.327  Positive charged surface: 329.979  Negative charged surface: 149.348  Volume: 245.875
  Hydrophobic surface: 254.98  Hydrophilic surface: 224.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.