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IBS-ZINC02410169

 MMsINC code: MMs01854948
Type: Neutral
Formula: C9H18N2O4S
SMILES:   S(CCC(NC(=O)NCCOC)C(O)=O)C
InChI:   InChI=1/C9H18N2O4S/c1-15-5-4-10-9(14)11-7(8(12)13)3-6-16-2/h7H,3-6H2,1-2H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=6.90121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.319 g/mol  logS: -0.93646  SlogP: 0.1383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566933  Sterimol/B1: 2.54959  Sterimol/B2: 3.77713  Sterimol/B3: 3.84855
  Sterimol/B4: 7.57416  Sterimol/L: 13.8834 
 
 Surface and Volume Properties
  Accessible surface: 511.985  Positive charged surface: 367.927  Negative charged surface: 144.059  Volume: 232.875
  Hydrophobic surface: 320.873  Hydrophilic surface: 191.112
 
 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


MMs01854949
IBS-ZINC02410169