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PUBCHEM-ZINC04533701

 MMsINC code: MMs03130752
Type: Neutral
Formula: C10H18N2O4S
SMILES:   S(CCC(NC(=O)C)C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.33 g/mol  logS: -1.45974  SlogP: -0.1665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969397  Sterimol/B1: 2.06485  Sterimol/B2: 4.26577  Sterimol/B3: 4.88515
  Sterimol/B4: 6.29178  Sterimol/L: 14.4748 
 
 Surface and Volume Properties
  Accessible surface: 502.791  Positive charged surface: 314.976  Negative charged surface: 187.815  Volume: 242.5
  Hydrophobic surface: 283.045  Hydrophilic surface: 219.746
 
 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


MMs03130753
PUBCHEM-ZINC04533701