MMsINC Database Search


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MMsINC code: MMs03286604

Type: Neutral
Formula: C₁₈H₂₂OS₂

SMILES:

s1cccc1C(=O)CCCSc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H22OS2/c1-18(2,3)14-8-10-15(11-9-14)20-12-4-6-16(19)17-7-5-13-21-17/h5,7-11,13H,4,6,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1159 kcal/mol

Physical Properties
Molecular Weight: 318.505 g/mol	logS: -6.41547	SlogP: 5.8008	Reactive groups: 0

Topological Properties
Globularity: 0.0220401	Sterimol/B1: 2.37513	Sterimol/B2: 4.35617	Sterimol/B3: 4.86194
Sterimol/B4: 4.8741	Sterimol/L: 19.4343

Surface and Volume Properties
Accessible surface: 593.833	Positive charged surface: 326.344	Negative charged surface: 267.489	Volume: 319.375
Hydrophobic surface: 475.809	Hydrophilic surface: 118.024

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.