MMsINC Database Search


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MMsINC code: MMs02955745

Type: Neutral
Formula: C₂₀H₂₆O₂S₄

SMILES:

s1c(SCC)c(cc1C(CC)(C)c1sc(SCC)c(c1)C(=O)C)C(=O)C

InChI:

InChI=1/C20H26O2S4/c1-7-20(6,16-10-14(12(4)21)18(25-16)23-8-2)17-11-15(13(5)22)19(26-17)24-9-3/h10-11H,7-9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6819 kcal/mol

Physical Properties
Molecular Weight: 426.69 g/mol	logS: -7.66419	SlogP: 7.1548	Reactive groups: 0

Topological Properties
Globularity: 0.228988	Sterimol/B1: 2.41406	Sterimol/B2: 3.52245	Sterimol/B3: 7.58957
Sterimol/B4: 7.97767	Sterimol/L: 17

Surface and Volume Properties
Accessible surface: 682.621	Positive charged surface: 409.291	Negative charged surface: 273.33	Volume: 398.75
Hydrophobic surface: 484.946	Hydrophilic surface: 197.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.