MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02307487

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(c1ccc(cc1O)C(C)C)c1ccc(cc1O)C(C)C

InChI:

InChI=1/C18H22O2S/c1-11(2)13-5-7-17(15(19)9-13)21-18-8-6-14(12(3)4)10-16(18)20/h5-12,19-20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1598 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -6.51496	SlogP: 5.4958	Reactive groups: 0

Topological Properties
Globularity: 0.0838931	Sterimol/B1: 3.81687	Sterimol/B2: 3.85346	Sterimol/B3: 4.13009
Sterimol/B4: 5.62155	Sterimol/L: 15.4593

Surface and Volume Properties
Accessible surface: 573.556	Positive charged surface: 367.509	Negative charged surface: 206.046	Volume: 307.875
Hydrophobic surface: 377.179	Hydrophilic surface: 196.377

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.