MMsINC Database Search


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MMsINC code: MMs02902497

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

S(c1cc(C)c(O)c(c1)C)c1cc(C)c(O)c(c1)C

InChI:

InChI=1/C16H18O2S/c1-9-5-13(6-10(2)15(9)17)19-14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2049 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -4.14812	SlogP: 4.48268	Reactive groups: 0

Topological Properties
Globularity: 0.17286	Sterimol/B1: 2.18175	Sterimol/B2: 3.87242	Sterimol/B3: 5.186
Sterimol/B4: 6.82184	Sterimol/L: 14.149

Surface and Volume Properties
Accessible surface: 520.574	Positive charged surface: 322.787	Negative charged surface: 197.787	Volume: 274.75
Hydrophobic surface: 414.362	Hydrophilic surface: 106.212

Pharmacophoric Properties
Hydrogen bond donors: 2	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.