MMsINC Database Search


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MMsINC code: MMs02146988

Type: Neutral
Formula: C₁₄H₁₂O₃S

SMILES:

S(=O)(c1ccccc1C(O)=O)c1ccccc1C

InChI:

InChI=1/C14H12O3S/c1-10-6-2-4-8-12(10)18(17)13-9-5-3-7-11(13)14(15)16/h2-9H,1H3,(H,15,16)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2247 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.62878	SlogP: 2.85992	Reactive groups: 0

Topological Properties
Globularity: 0.159879	Sterimol/B1: 2.35071	Sterimol/B2: 2.79234	Sterimol/B3: 4.80418
Sterimol/B4: 7.16833	Sterimol/L: 11.7732

Surface and Volume Properties
Accessible surface: 439.966	Positive charged surface: 241.866	Negative charged surface: 198.1	Volume: 236.125
Hydrophobic surface: 330.235	Hydrophilic surface: 109.731

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

MMs02146989
MAYBRIDGE-ZINC00173134