MMsINC Database Search


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MMsINC code: MMs02874241

Type: Neutral
Formula: C₁₇H₁₆O₃S

SMILES:

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

InChI:

InChI=1/C17H16O3S/c1-2-21-15-9-7-14(8-10-15)13-5-3-12(4-6-13)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)=80.3781 kcal/mol

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

Topological Properties
Globularity: 0.0255196	Sterimol/B1: 2.8341	Sterimol/B2: 3.24488	Sterimol/B3: 3.32987
Sterimol/B4: 5.08686	Sterimol/L: 19.2128

Surface and Volume Properties
Accessible surface: 550.725	Positive charged surface: 290.446	Negative charged surface: 249.208	Volume: 288.5
Hydrophobic surface: 360.099	Hydrophilic surface: 190.626

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

MMs02874242
PUBCHEM-ZINC02127763