MMsINC Database Search


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MMsINC code: MMs02874712

Type: Neutral
Formula: C₁₇H₁₆O₃S

SMILES:

SCCc1cc(ccc1)-c1cc(ccc1)CC(=O)C(O)=O

InChI:

InChI=1/C17H16O3S/c18-16(17(19)20)11-13-4-2-6-15(10-13)14-5-1-3-12(9-14)7-8-21/h1-6,9-10,21H,7-8,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5228 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -5.19697	SlogP: 3.02204	Reactive groups: 1

Topological Properties
Globularity: 0.064963	Sterimol/B1: 2.097	Sterimol/B2: 2.55976	Sterimol/B3: 4.57598
Sterimol/B4: 7.73618	Sterimol/L: 17.4302

Surface and Volume Properties
Accessible surface: 560.849	Positive charged surface: 292.889	Negative charged surface: 256.889	Volume: 287
Hydrophobic surface: 368.202	Hydrophilic surface: 192.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02874713
PUBCHEM-ZINC02135237