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NCID-ZINC03876186

 MMsINC code: MMs02381838
Type: Neutral
Formula: C18H22O5S
SMILES:   S(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C)(O)(=O)=O
InChI:   InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.435 g/mol  logS: -4.65738  SlogP: 2.72767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724243  Sterimol/B1: 1.969  Sterimol/B2: 3.55244  Sterimol/B3: 4.72082
  Sterimol/B4: 5.06285  Sterimol/L: 16.3122 
 
 Surface and Volume Properties
  Accessible surface: 526.916  Positive charged surface: 310.388  Negative charged surface: 216.528  Volume: 307.625
  Hydrophobic surface: 343  Hydrophilic surface: 183.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02381839
NCID-ZINC03876186