MMsINC Database Search


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MMsINC code: MMs02660512

Type: Neutral
Formula: C₁₆H₁₆O₂S₂

SMILES:

S(c1ccccc1CC(O)=O)c1ccc(SCC)cc1

InChI:

InChI=1/C16H16O2S2/c1-2-19-13-7-9-14(10-8-13)20-15-6-4-3-5-12(15)11-16(17)18/h3-10H,2,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6392 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -5.60962	SlogP: 4.57687	Reactive groups: 0

Topological Properties
Globularity: 0.0623228	Sterimol/B1: 3.52201	Sterimol/B2: 4.12057	Sterimol/B3: 4.75986
Sterimol/B4: 4.87481	Sterimol/L: 16.184

Surface and Volume Properties
Accessible surface: 549.979	Positive charged surface: 310.841	Negative charged surface: 239.139	Volume: 287.375
Hydrophobic surface: 380.4	Hydrophilic surface: 169.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02660513
PUBCHEM-ZINC00346923