MMsINC Database Search


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MMsINC code: MMs02554959

Type: Ionized
Formula: C₁₃H₁₀NO₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H11NO5S/c15-12-7-2-1-6-11(12)14-20(18,19)10-5-3-4-9(8-10)13(16)17/h1-8,14-15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9206 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -2.91462	SlogP: 0.5565	Reactive groups: 0

Topological Properties
Globularity: 0.372312	Sterimol/B1: 3.75306	Sterimol/B2: 4.53151	Sterimol/B3: 4.97934
Sterimol/B4: 6.1721	Sterimol/L: 10.5688

Surface and Volume Properties
Accessible surface: 452.659	Positive charged surface: 208.574	Negative charged surface: 244.085	Volume: 242.875
Hydrophobic surface: 254.351	Hydrophilic surface: 198.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02554958
OTAVA-ZINC00317797