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PUBCHEM-ZINC06408912

 MMsINC code: MMs03712481
Type: Neutral
Formula: C9H18N2O4S
SMILES:   S(CCC(NC(=O)NCC(O)C)C(O)=O)C
InChI:   InChI=1/C9H18N2O4S/c1-6(12)5-10-9(15)11-7(8(13)14)3-4-16-2/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H2,10,11,15)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=5.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.319 g/mol  logS: -0.91849  SlogP: -0.1273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0616651  Sterimol/B1: 2.6555  Sterimol/B2: 3.89694  Sterimol/B3: 4.11183
  Sterimol/B4: 6.88633  Sterimol/L: 14.5095 
 
 Surface and Volume Properties
  Accessible surface: 506.984  Positive charged surface: 331.057  Negative charged surface: 175.926  Volume: 231.125
  Hydrophobic surface: 255.232  Hydrophilic surface: 251.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03712482
PUBCHEM-ZINC06408912