MMsINC Database Search


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MMsINC code: MMs03942891

Type: Neutral
Formula: C₁₆H₂₆O₄S₂

SMILES:

S(CCOCCOc1ccc(OCCOCCSC)cc1)C

InChI:

InChI=1/C16H26O4S2/c1-21-13-11-17-7-9-19-15-3-5-16(6-4-15)20-10-8-18-12-14-22-2/h3-6H,7-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8801 kcal/mol

Physical Properties
Molecular Weight: 346.512 g/mol	logS: -3.75468	SlogP: 3.2034	Reactive groups: 0

Topological Properties
Globularity: 0.0374349	Sterimol/B1: 2.40865	Sterimol/B2: 2.69375	Sterimol/B3: 5.17199
Sterimol/B4: 5.23178	Sterimol/L: 24.9183

Surface and Volume Properties
Accessible surface: 720.844	Positive charged surface: 505.72	Negative charged surface: 215.124	Volume: 342.125
Hydrophobic surface: 622.331	Hydrophilic surface: 98.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.