MMsINC Database Search


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MMsINC code: MMs02660510

Type: Neutral
Formula: C₁₅H₁₄O₂S₂

SMILES:

S(c1ccccc1C(O)=O)c1ccc(SCC)cc1

InChI:

InChI=1/C15H14O2S2/c1-2-18-11-7-9-12(10-8-11)19-14-6-4-3-5-13(14)15(16)17/h3-10H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2492 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -5.54815	SlogP: 4.648	Reactive groups: 0

Topological Properties
Globularity: 0.0614814	Sterimol/B1: 3.00805	Sterimol/B2: 4.1898	Sterimol/B3: 4.66049
Sterimol/B4: 4.67697	Sterimol/L: 16.3058

Surface and Volume Properties
Accessible surface: 521.172	Positive charged surface: 289.386	Negative charged surface: 231.786	Volume: 268.875
Hydrophobic surface: 351.755	Hydrophilic surface: 169.417

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

MMs02660511
PUBCHEM-ZINC00346922