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PUBCHEM-ZINC03127995

 MMsINC code: MMs02997952
Type: Neutral
Formula: C21H24O3S
SMILES:   S(OCC1C2c3c(C(C1)c1c2cccc1)cccc3)(=O)(=O)CCCC
InChI:   InChI=1/C21H24O3S/c1-2-3-12-25(22,23)24-14-15-13-20-16-8-4-6-10-18(16)21(15)19-11-7-5-9-17(19)20/h4-11,15,20-21H,2-3,12-14H2,1H3/t15-,20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=88.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -5.24468  SlogP: 4.4302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114821  Sterimol/B1: 3.82896  Sterimol/B2: 4.58877  Sterimol/B3: 5.34876
  Sterimol/B4: 5.87048  Sterimol/L: 17.0482 
 
 Surface and Volume Properties
  Accessible surface: 607.622  Positive charged surface: 368.611  Negative charged surface: 239.011  Volume: 341.125
  Hydrophobic surface: 511.009  Hydrophilic surface: 96.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.