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MMsINC code: MMs02782553

Type: Ionized
Formula: C₁₇H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1cc(ccc1)C)C

InChI:

InChI=1/C17H18N2O5S/c1-12-6-5-7-13(10-12)19(25(2,23)24)11-16(20)18-15-9-4-3-8-14(15)17(21)22/h3-10H,11H2,1-2H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3305 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -3.99864	SlogP: 0.76322	Reactive groups: 0

Topological Properties
Globularity: 0.120654	Sterimol/B1: 2.06667	Sterimol/B2: 4.28577	Sterimol/B3: 4.31767
Sterimol/B4: 8.75971	Sterimol/L: 15.2772

Surface and Volume Properties
Accessible surface: 590.228	Positive charged surface: 297.478	Negative charged surface: 292.751	Volume: 322.5
Hydrophobic surface: 428.709	Hydrophilic surface: 161.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02782552
PUBCHEM-ZINC01171242