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MMsINC code: MMs03132402

Type: Ionized
Formula: C₁₇H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C)C

InChI:

InChI=1/C17H18N2O5S/c1-12-7-9-13(10-8-12)19(25(2,23)24)11-16(20)18-15-6-4-3-5-14(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)=46.2884 kcal/mol

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

Topological Properties
Globularity: 0.112605	Sterimol/B1: 2.53979	Sterimol/B2: 3.78047	Sterimol/B3: 5.306
Sterimol/B4: 8.05998	Sterimol/L: 16.7591

Surface and Volume Properties
Accessible surface: 587.859	Positive charged surface: 293.978	Negative charged surface: 293.881	Volume: 322.625
Hydrophobic surface: 425.95	Hydrophilic surface: 161.909

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:

MMs03132401
PUBCHEM-ZINC04549871