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PUBCHEM-ZINC05582613

 MMsINC code: MMs03313802
Type: Neutral
Formula: C10H19NO4S
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)/t7-,8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=74.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.331 g/mol  logS: -1.16147  SlogP: -0.111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10205  Sterimol/B1: 2.39445  Sterimol/B2: 2.90635  Sterimol/B3: 3.57184
  Sterimol/B4: 7.53122  Sterimol/L: 12.7585 
 
 Surface and Volume Properties
  Accessible surface: 445.078  Positive charged surface: 302.087  Negative charged surface: 142.992  Volume: 226.875
  Hydrophobic surface: 244.975  Hydrophilic surface: 200.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03313803
PUBCHEM-ZINC05582613