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BACHEM-ZINC01576667

 MMsINC code: MMs00482365
Type: Neutral
Formula: C11H20N2O4S
SMILES:   S(CCC(NC=O)C(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C11H20N2O4S/c1-7(2)9(11(16)17)13-10(15)8(12-6-14)4-5-18-3/h6-9H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.357 g/mol  logS: -1.7522  SlogP: 0.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823719  Sterimol/B1: 2.15469  Sterimol/B2: 4.07512  Sterimol/B3: 5.1483
  Sterimol/B4: 5.53926  Sterimol/L: 15.1616 
 
 Surface and Volume Properties
  Accessible surface: 515.687  Positive charged surface: 341.016  Negative charged surface: 174.671  Volume: 256.375
  Hydrophobic surface: 270.98  Hydrophilic surface: 244.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00482366
BACHEM-ZINC01576667