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MMsINC code: MMs02266137

Type: Ionized
Formula: C₁₅H₁₄N₃O₅S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C15H15N3O5S/c19-14(20)10-16-24(22,23)13-8-6-12(7-9-13)18-15(21)17-11-4-2-1-3-5-11/h1-9,16H,10H2,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1115 kcal/mol

Physical Properties
Molecular Weight: 348.359 g/mol	logS: -3.34632	SlogP: 0.3588	Reactive groups: 0

Topological Properties
Globularity: 0.0253013	Sterimol/B1: 3.10394	Sterimol/B2: 3.50464	Sterimol/B3: 4.04766
Sterimol/B4: 5.3995	Sterimol/L: 19.2655

Surface and Volume Properties
Accessible surface: 577.692	Positive charged surface: 281.287	Negative charged surface: 296.405	Volume: 297.875
Hydrophobic surface: 346.479	Hydrophilic surface: 231.213

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02266136
NCID-ZINC01616760