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PUBCHEM-ZINC06138686

 MMsINC code: MMs03560870
Type: Ionized
Formula: C9H17N2O3S-
SMILES:   S(CCC(NC(=O)NCCC)C(=O)[O-])C
InChI:   InChI=1/C9H18N2O3S/c1-3-5-10-9(14)11-7(8(12)13)4-6-15-2/h7H,3-6H2,1-2H3,(H,12,13)(H2,10,11,14)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.46038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.312 g/mol  logS: -1.58325  SlogP: -0.4328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0575665  Sterimol/B1: 2.99959  Sterimol/B2: 3.19144  Sterimol/B3: 4.58576
  Sterimol/B4: 6.51149  Sterimol/L: 13.6187 
 
 Surface and Volume Properties
  Accessible surface: 478.168  Positive charged surface: 295.919  Negative charged surface: 182.248  Volume: 223.375
  Hydrophobic surface: 276.588  Hydrophilic surface: 201.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03560869
PUBCHEM-ZINC06138686