MMsINC Database Search


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MMsINC code: MMs02485523

Type: Ionized
Formula: C₁₃H₉O₃S-

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)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9113 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.72876	SlogP: 1.2168	Reactive groups: 0

Topological Properties
Globularity: 0.206415	Sterimol/B1: 2.46958	Sterimol/B2: 3.44928	Sterimol/B3: 4.61936
Sterimol/B4: 5.61272	Sterimol/L: 11.9944

Surface and Volume Properties
Accessible surface: 434.278	Positive charged surface: 207.618	Negative charged surface: 226.66	Volume: 223.875
Hydrophobic surface: 291.786	Hydrophilic surface: 142.492

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:

MMs02485522
NCID-ZINC05664989