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MMsINC code: MMs02748621

Type: Ionized
Formula: C₁₉H₁₄NO₅S-

SMILES:

S1\C(=C\c2oc(cc2)-c2cc(ccc2C)C(=O)[O-])\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C19H15NO5S/c1-3-8-20-17(21)16(26-19(20)24)10-13-6-7-15(25-13)14-9-12(18(22)23)5-4-11(14)2/h3-7,9-10H,1,8H2,2H3,(H,22,23)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2929 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -6.33142	SlogP: 2.84082	Reactive groups: 0

Topological Properties
Globularity: 0.180472	Sterimol/B1: 2.36469	Sterimol/B2: 5.21055	Sterimol/B3: 6.11098
Sterimol/B4: 7.47437	Sterimol/L: 14.6609

Surface and Volume Properties
Accessible surface: 598.13	Positive charged surface: 280.35	Negative charged surface: 317.781	Volume: 329.25
Hydrophobic surface: 348.385	Hydrophilic surface: 249.745

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:

MMs02748620
PUBCHEM-ZINC00981813