MMsINC Database Search


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MMsINC code: MMs02874965

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

SCc1cc(ccc1)-c1cc(ccc1)CC(=O)C(O)=O

InChI:

InChI=1/C16H14O3S/c17-15(16(18)19)9-11-3-1-5-13(7-11)14-6-2-4-12(8-14)10-20/h1-8,20H,9-10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9097 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -5.1355	SlogP: 3.24597	Reactive groups: 1

Topological Properties
Globularity: 0.0503641	Sterimol/B1: 2.55472	Sterimol/B2: 2.69006	Sterimol/B3: 4.27855
Sterimol/B4: 7.65197	Sterimol/L: 16.1812

Surface and Volume Properties
Accessible surface: 528.535	Positive charged surface: 270.345	Negative charged surface: 247.118	Volume: 267.625
Hydrophobic surface: 332.766	Hydrophilic surface: 195.769

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

MMs02874966
PUBCHEM-ZINC02135657