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PUBCHEM-ZINC05973560

 MMsINC code: MMs03469138
Type: Ionized
Formula: C9H22NO5S+
SMILES:   S(OCC(O)C(O)C[NH2+]CCCC)(=O)(=O)C
InChI:   InChI=1/C9H21NO5S/c1-3-4-5-10-6-8(11)9(12)7-15-16(2,13)14/h8-12H,3-7H2,1-2H3/p+1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=17.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.343 g/mol  logS: -0.33794  SlogP: -1.9521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335481  Sterimol/B1: 2.86558  Sterimol/B2: 3.15598  Sterimol/B3: 3.46571
  Sterimol/B4: 3.81756  Sterimol/L: 18.3823 
 
 Surface and Volume Properties
  Accessible surface: 520.228  Positive charged surface: 366.031  Negative charged surface: 154.197  Volume: 240.625
  Hydrophobic surface: 326.803  Hydrophilic surface: 193.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs03469137
PUBCHEM-ZINC05973560