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NCID-ZINC01599524

 MMsINC code: MMs02252796
Type: Neutral
Formula: C18H18O4S
SMILES:   S(CC(OCc1ccccc1)=O)CC(OCc1ccccc1)=O
InChI:   InChI=1/C18H18O4S/c19-17(21-11-15-7-3-1-4-8-15)13-23-14-18(20)22-12-16-9-5-2-6-10-16/h1-10H,11-14H2

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Potential Energy
Epot(MMFF94)=74.9084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -4.93456  SlogP: 3.7392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0330788  Sterimol/B1: 2.11517  Sterimol/B2: 3.61741  Sterimol/B3: 3.62354
  Sterimol/B4: 5.22816  Sterimol/L: 21.8257 
 
 Surface and Volume Properties
  Accessible surface: 645.342  Positive charged surface: 372.914  Negative charged surface: 272.428  Volume: 318.25
  Hydrophobic surface: 522.688  Hydrophilic surface: 122.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.