MMsINC Database Search


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MMsINC code: MMs00500982

Type: Ionized
Formula: C₁₄H₁₁O₄S-

SMILES:

S(=O)(=O)(Cc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12O4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3618 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -3.52332	SlogP: 1.2904	Reactive groups: 0

Topological Properties
Globularity: 0.0362841	Sterimol/B1: 3.00989	Sterimol/B2: 3.3661	Sterimol/B3: 4.1532
Sterimol/B4: 4.77747	Sterimol/L: 14.6007

Surface and Volume Properties
Accessible surface: 460.31	Positive charged surface: 205.141	Negative charged surface: 255.169	Volume: 242.5
Hydrophobic surface: 351.585	Hydrophilic surface: 108.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00500981
CHEMBLOCK-ZINC00129652