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PUBCHEM-ZINC06858480

 MMsINC code: MMs03878064
Type: Neutral
Formula: C7H13NO4S
SMILES:   SC1OC(C(=O)NCC)C(O)C1O
InChI:   InChI=1/C7H13NO4S/c1-2-8-6(11)5-3(9)4(10)7(13)12-5/h3-5,7,9-10,13H,2H2,1H3,(H,8,11)/t3-,4-,5+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=59.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.25 g/mol  logS: -0.84591  SlogP: -1.501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098818  Sterimol/B1: 2.61245  Sterimol/B2: 3.45546  Sterimol/B3: 3.66502
  Sterimol/B4: 4.2063  Sterimol/L: 12.6277 
 
 Surface and Volume Properties
  Accessible surface: 398.237  Positive charged surface: 270.51  Negative charged surface: 127.727  Volume: 181.375
  Hydrophobic surface: 193.028  Hydrophilic surface: 205.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.