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MMsINC code: MMs01916280

Type: Ionized
Formula: C₁₇H₁₂NO₄S₂-

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C)\C(=O)N(CC(=O)[O-])C1=S

InChI:

InChI=1/C17H13NO4S2/c1-10-2-4-11(5-3-10)13-7-6-12(22-13)8-14-16(21)18(9-15(19)20)17(23)24-14/h2-8H,9H2,1H3,(H,19,20)/p-1/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7684 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -7.11491	SlogP: 2.20612	Reactive groups: 0

Topological Properties
Globularity: 0.014299	Sterimol/B1: 2.5521	Sterimol/B2: 3.64378	Sterimol/B3: 3.77099
Sterimol/B4: 7.75247	Sterimol/L: 18.1955

Surface and Volume Properties
Accessible surface: 587.147	Positive charged surface: 255.593	Negative charged surface: 331.554	Volume: 310.75
Hydrophobic surface: 369.925	Hydrophilic surface: 217.222

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

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Parent related molecule:

MMs01916279
IBS-ZINC05032399