MMsINC Database Search


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MMsINC code: MMs02338799

Type: Ionized
Formula: C₁₄H₁₁O₄S-

SMILES:

S(=O)(=O)(C(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12O4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1759 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -3.54976	SlogP: 1.047	Reactive groups: 0

Topological Properties
Globularity: 0.0651857	Sterimol/B1: 3.31221	Sterimol/B2: 3.69394	Sterimol/B3: 3.77118
Sterimol/B4: 4.70805	Sterimol/L: 14.6648

Surface and Volume Properties
Accessible surface: 460.477	Positive charged surface: 202.784	Negative charged surface: 257.693	Volume: 242.25
Hydrophobic surface: 347.586	Hydrophilic surface: 112.891

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

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:

MMs02338798
NCID-ZINC01711909