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MMsINC code: MMs00285169

Type: Neutral
Formula: C₂₀H₁₃NO₄S₂

SMILES:

S1\C(=C\c2oc(cc2)-c2c3c(ccc2)cccc3)\C(=O)N(CC(O)=O)C1=S

InChI:

InChI=1/C20H13NO4S2/c22-18(23)11-21-19(24)17(27-20(21)26)10-13-8-9-16(25-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-10H,11H2,(H,22,23)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2754 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -8.25842	SlogP: 4.3856	Reactive groups: 0

Topological Properties
Globularity: 0.139945	Sterimol/B1: 2.61363	Sterimol/B2: 2.99845	Sterimol/B3: 5.34615
Sterimol/B4: 9.09271	Sterimol/L: 15.1726

Surface and Volume Properties
Accessible surface: 590.903	Positive charged surface: 274.634	Negative charged surface: 306.65	Volume: 342.75
Hydrophobic surface: 379.543	Hydrophilic surface: 211.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00285170
ASINEX-ZINC03066368