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MMsINC code: MMs02268542

Type: Ionized
Formula: C₁₇H₁₆NO₅S₂-

SMILES:

S(=O)(=O)(c1ccc(cc1)C)c1ccc(NC(SCCC(=O)[O-])=O)cc1

InChI:

InChI=1/C17H17NO5S2/c1-12-2-6-14(7-3-12)25(22,23)15-8-4-13(5-9-15)18-17(21)24-11-10-16(19)20/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0676 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -5.21149	SlogP: 2.23292	Reactive groups: 0

Topological Properties
Globularity: 0.0605429	Sterimol/B1: 2.38466	Sterimol/B2: 3.59964	Sterimol/B3: 4.27796
Sterimol/B4: 7.76042	Sterimol/L: 20.3964

Surface and Volume Properties
Accessible surface: 627.657	Positive charged surface: 299.691	Negative charged surface: 327.966	Volume: 326.25
Hydrophobic surface: 391.381	Hydrophilic surface: 236.276

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:

MMs02268541
NCID-ZINC01620317