MMsINC Database Search


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MMsINC code: MMs01224688

Type: Neutral
Formula: C₁₈H₁₆O₃S₂

SMILES:

s1cccc1C(=O)CC(SCc1occc1)c1ccc(O)cc1

InChI:

InChI=1/C18H16O3S2/c19-14-7-5-13(6-8-14)18(23-12-15-3-1-9-21-15)11-16(20)17-4-2-10-22-17/h1-10,18-19H,11-12H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3236 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -5.29568	SlogP: 5.6561	Reactive groups: 0

Topological Properties
Globularity: 0.113511	Sterimol/B1: 2.55046	Sterimol/B2: 3.35812	Sterimol/B3: 4.28814
Sterimol/B4: 11.4539	Sterimol/L: 14.8605

Surface and Volume Properties
Accessible surface: 594.829	Positive charged surface: 293.563	Negative charged surface: 301.266	Volume: 316.75
Hydrophobic surface: 485.329	Hydrophilic surface: 109.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.