MMsINC Database Search


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MMsINC code: MMs00043149

Type: Neutral
Formula: C₁₈H₁₈O₃S₂

SMILES:

s1c(c2c(C(=O)CCC2)c1SCc1ccccc1)C(OCC)=O

InChI:

InChI=1/C18H18O3S2/c1-2-21-17(20)16-13-9-6-10-14(19)15(13)18(23-16)22-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5011 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -5.57352	SlogP: 5.00247	Reactive groups: 0

Topological Properties
Globularity: 0.0523634	Sterimol/B1: 2.00488	Sterimol/B2: 3.61331	Sterimol/B3: 3.6432
Sterimol/B4: 10.9297	Sterimol/L: 16.1747

Surface and Volume Properties
Accessible surface: 598.456	Positive charged surface: 368.209	Negative charged surface: 230.246	Volume: 320.625
Hydrophobic surface: 483.072	Hydrophilic surface: 115.384

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.