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MMsINC code: MMs00147571

Type: Ionized
Formula: C₁₈H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C18H18N2O5S/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)26(24,25)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2,(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)=28.5486 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -4.05066	SlogP: 1.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0681498	Sterimol/B1: 2.53254	Sterimol/B2: 3.89949	Sterimol/B3: 5.09463
Sterimol/B4: 6.42271	Sterimol/L: 17.4579

Surface and Volume Properties
Accessible surface: 585.471	Positive charged surface: 312.228	Negative charged surface: 273.242	Volume: 327.25
Hydrophobic surface: 418.775	Hydrophilic surface: 166.696

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

search links for this molecule:

Parent related molecule:

MMs00147570
ASINEX-ZINC00671015