MMsINC Database Search


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MMsINC code: MMs02261763

Type: Ionized
Formula: C₁₄H₁₁O₃S-

SMILES:

s1cccc1\C=C(\C(=O)[O-])/c1ccc(OC)cc1

InChI:

InChI=1/C14H12O3S/c1-17-11-6-4-10(5-7-11)13(14(15)16)9-12-3-2-8-18-12/h2-9H,1H3,(H,15,16)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1964 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.75509	SlogP: 2.0472	Reactive groups: 0

Topological Properties
Globularity: 0.043531	Sterimol/B1: 2.92397	Sterimol/B2: 3.48749	Sterimol/B3: 4.14816
Sterimol/B4: 5.21723	Sterimol/L: 15.7926

Surface and Volume Properties
Accessible surface: 477.286	Positive charged surface: 236.119	Negative charged surface: 241.167	Volume: 240.25
Hydrophobic surface: 398.764	Hydrophilic surface: 78.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02261762
NCID-ZINC01610998