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PUBCHEM-ZINC06408912

 MMsINC code: MMs03712482
Type: Ionized
Formula: C9H17N2O4S-
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)/p-1/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-3.14394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.311 g/mol  logS: -1.17894  SlogP: -1.462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853222  Sterimol/B1: 2.84942  Sterimol/B2: 3.44282  Sterimol/B3: 4.74676
  Sterimol/B4: 6.42339  Sterimol/L: 13.1541 
 
 Surface and Volume Properties
  Accessible surface: 479.964  Positive charged surface: 295.431  Negative charged surface: 184.533  Volume: 226.875
  Hydrophobic surface: 260.279  Hydrophilic surface: 219.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03712481
PUBCHEM-ZINC06408912