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PUBCHEM-ZINC05582594

 MMsINC code: MMs03313797
Type: Ionized
Formula: C10H18NO4S-
SMILES:   SCCC(NC1COCCC1(O)C)C(=O)[O-]
InChI:   InChI=1/C10H19NO4S/c1-10(14)3-4-15-6-8(10)11-7(2-5-16)9(12)13/h7-8,11,14,16H,2-6H2,1H3,(H,12,13)/p-1/t7-,8+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.323 g/mol  logS: -1.42192  SlogP: -1.4457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17663  Sterimol/B1: 2.58937  Sterimol/B2: 3.05626  Sterimol/B3: 4.9447
  Sterimol/B4: 5.64855  Sterimol/L: 12.6583 
 
 Surface and Volume Properties
  Accessible surface: 446.784  Positive charged surface: 284.105  Negative charged surface: 162.679  Volume: 230.375
  Hydrophobic surface: 253.068  Hydrophilic surface: 193.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03313796
PUBCHEM-ZINC05582594