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NCID-ZINC01694265

 MMsINC code: MMs02325514
Type: Neutral
Formula: C11H16O4S
SMILES:   S(OCCCCO)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H16O4S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-2-8-12/h4-7,12H,2-3,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=34.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.45505  SlogP: 1.47282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843722  Sterimol/B1: 2.41065  Sterimol/B2: 3.13254  Sterimol/B3: 3.76093
  Sterimol/B4: 7.22206  Sterimol/L: 14.6137 
 
 Surface and Volume Properties
  Accessible surface: 474.825  Positive charged surface: 288.88  Negative charged surface: 185.945  Volume: 224.875
  Hydrophobic surface: 349.122  Hydrophilic surface: 125.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.