MMsINC Database Search


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MMsINC code: MMs02485522

Type: Neutral
Formula: C₁₃H₁₀O₃S

SMILES:

S(=O)(c1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C13H10O3S/c14-13(15)10-6-8-12(9-7-10)17(16)11-4-2-1-3-5-11/h1-9H,(H,14,15)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2219 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.46831	SlogP: 2.5515	Reactive groups: 0

Topological Properties
Globularity: 0.12515	Sterimol/B1: 2.25666	Sterimol/B2: 3.51161	Sterimol/B3: 4.35605
Sterimol/B4: 5.35166	Sterimol/L: 13.2683

Surface and Volume Properties
Accessible surface: 445.652	Positive charged surface: 234.336	Negative charged surface: 211.316	Volume: 220.625
Hydrophobic surface: 299.715	Hydrophilic surface: 145.937

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

MMs02485523
NCID-ZINC05664989