MMsINC Database Search


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MMsINC code: MMs00090531

Type: Ionized
Formula: C₁₅H₁₂NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)\C=C\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13NO4S/c17-15(18)10-9-12-5-4-6-13(11-12)16-21(19,20)14-7-2-1-3-8-14/h1-11,16H,(H,17,18)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2245 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -3.78239	SlogP: 1.2505	Reactive groups: 0

Topological Properties
Globularity: 0.170301	Sterimol/B1: 2.47665	Sterimol/B2: 3.2043	Sterimol/B3: 4.79907
Sterimol/B4: 7.39672	Sterimol/L: 13.6198

Surface and Volume Properties
Accessible surface: 510.439	Positive charged surface: 229.161	Negative charged surface: 281.278	Volume: 270.5
Hydrophobic surface: 316.83	Hydrophilic surface: 193.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00090530
ASINEX-ZINC00197606