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MMsINC code: MMs00273402

Type: Ionized
Formula: C₁₇H₁₁N₂O₄S₂-

SMILES:

s1cccc1C(=O)Nc1cc(cc(NC(=O)c2sccc2)c1)C(=O)[O-]

InChI:

InChI=1/C17H12N2O4S2/c20-15(13-3-1-5-24-13)18-11-7-10(17(22)23)8-12(9-11)19-16(21)14-4-2-6-25-14/h1-9H,(H,18,20)(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5941 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -5.16805	SlogP: 2.6777	Reactive groups: 0

Topological Properties
Globularity: 5.74348e-08	Sterimol/B1: 2.18529	Sterimol/B2: 2.18605	Sterimol/B3: 2.44758
Sterimol/B4: 9.5047	Sterimol/L: 18.4135

Surface and Volume Properties
Accessible surface: 591.104	Positive charged surface: 223.096	Negative charged surface: 368.008	Volume: 314.625
Hydrophobic surface: 425.421	Hydrophilic surface: 165.683

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00273401
ASINEX-ZINC02494868