MMsINC Database Search


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MMsINC code: MMs00079618

Type: Ionized
Formula: C₁₄H₉NO₇S-2

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H11NO7S/c16-12-5-4-10(7-11(12)14(19)20)23(21,22)15-9-3-1-2-8(6-9)13(17)18/h1-7,15-16H,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5681 kcal/mol

Physical Properties
Molecular Weight: 335.292 g/mol	logS: -3.14447	SlogP: -1.08	Reactive groups: 0

Topological Properties
Globularity: 0.180904	Sterimol/B1: 3.18175	Sterimol/B2: 4.75902	Sterimol/B3: 4.79624
Sterimol/B4: 5.73205	Sterimol/L: 12.9537

Surface and Volume Properties
Accessible surface: 494.084	Positive charged surface: 192.497	Negative charged surface: 301.587	Volume: 263.625
Hydrophobic surface: 208.224	Hydrophilic surface: 285.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs00079617
ASINEX-ZINC00127996