MMsINC Database Search


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MMsINC code: MMs02874850

Type: Neutral
Formula: C₁₇H₁₆O₃S

SMILES:

S(CC)c1ccc(cc1)-c1ccccc1CC(=O)C(O)=O

InChI:

InChI=1/C17H16O3S/c1-2-21-14-9-7-12(8-10-14)15-6-4-3-5-13(15)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)=80.1759 kcal/mol

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

Topological Properties
Globularity: 0.0964376	Sterimol/B1: 3.19659	Sterimol/B2: 4.51926	Sterimol/B3: 4.82674
Sterimol/B4: 6.50994	Sterimol/L: 15.3047

Surface and Volume Properties
Accessible surface: 537.232	Positive charged surface: 303.263	Negative charged surface: 231.537	Volume: 285.375
Hydrophobic surface: 358.331	Hydrophilic surface: 178.901

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

MMs02874851
PUBCHEM-ZINC02135479