MMsINC Database Search


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MMsINC code: MMs02875531

Type: Neutral
Formula: C₁₇H₁₆O₃S

SMILES:

S(CC)c1ccc(cc1)-c1cc(ccc1)CC(=O)C(O)=O

InChI:

InChI=1/C17H16O3S/c1-2-21-15-8-6-13(7-9-15)14-5-3-4-12(10-14)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8094 kcal/mol

Physical Properties
Molecular Weight: 300.378 g/mol	logS: -5.52209	SlogP: 3.66177	Reactive groups: 0

Topological Properties
Globularity: 0.027886	Sterimol/B1: 2.96874	Sterimol/B2: 3.2546	Sterimol/B3: 3.56168
Sterimol/B4: 6.91937	Sterimol/L: 16.4044

Surface and Volume Properties
Accessible surface: 550.99	Positive charged surface: 290.859	Negative charged surface: 249.311	Volume: 284.75
Hydrophobic surface: 359.625	Hydrophilic surface: 191.365

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

MMs02875532
PUBCHEM-ZINC02136593