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IBS-ZINC02100307

 MMsINC code: MMs01784835
Type: Neutral
Formula: C10H20N2O4S
SMILES:   S(CCC(NC(=O)NCCCOC)C(O)=O)C
InChI:   InChI=1/C10H20N2O4S/c1-16-6-3-5-11-10(15)12-8(9(13)14)4-7-17-2/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=1.36491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.346 g/mol  logS: -1.13823  SlogP: 0.5284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0340403  Sterimol/B1: 2.93738  Sterimol/B2: 3.08911  Sterimol/B3: 4.57154
  Sterimol/B4: 6.66726  Sterimol/L: 16.5862 
 
 Surface and Volume Properties
  Accessible surface: 544.656  Positive charged surface: 393.716  Negative charged surface: 150.94  Volume: 251.25
  Hydrophobic surface: 350.152  Hydrophilic surface: 194.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01784836
IBS-ZINC02100307