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NCID-ZINC04758165

 MMsINC code: MMs02400504
Type: Neutral
Formula: C25H30O4S
SMILES:   S(OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H30O4S/c1-16-3-7-19(8-4-16)30(27,28)29-24-12-11-23-22-9-5-17-15-18(26)6-10-20(17)21(22)13-14-25(23,24)2/h3-4,6-8,10,15,21-24,26H,5,9,11-14H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -7.08444  SlogP: 5.33079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839965  Sterimol/B1: 2.2661  Sterimol/B2: 3.07233  Sterimol/B3: 4.67864
  Sterimol/B4: 8.89551  Sterimol/L: 17.0081 
 
 Surface and Volume Properties
  Accessible surface: 655.369  Positive charged surface: 404.946  Negative charged surface: 250.422  Volume: 403.5
  Hydrophobic surface: 529.333  Hydrophilic surface: 126.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.