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PUBCHEM-ZINC05764525

 MMsINC code: MMs03378048
Type: Neutral
Formula: C19H28O5S
SMILES:   S(OC1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C)(O)(=O)=O
InChI:   InChI=1/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14+,15+,16+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.494 g/mol  logS: -3.98857  SlogP: 3.1406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118458  Sterimol/B1: 2.62439  Sterimol/B2: 3.145  Sterimol/B3: 4.87414
  Sterimol/B4: 5.30121  Sterimol/L: 15.8425 
 
 Surface and Volume Properties
  Accessible surface: 543.064  Positive charged surface: 333.652  Negative charged surface: 209.412  Volume: 332
  Hydrophobic surface: 343.763  Hydrophilic surface: 199.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03378049
PUBCHEM-ZINC05764525