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MMsINC code: MMs00445210

Type: Ionized
Formula: C₁₆H₁₇N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)NC(CC)C)cc1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H18N2O5S2/c1-3-10(2)18-25(22,23)11-8-14(24-9-11)15(19)17-13-7-5-4-6-12(13)16(20)21/h4-10,18H,3H2,1-2H3,(H,17,19)(H,20,21)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.03833 kcal/mol

Physical Properties
Molecular Weight: 381.453 g/mol	logS: -4.08556	SlogP: 1.4407	Reactive groups: 0

Topological Properties
Globularity: 0.122182	Sterimol/B1: 2.45831	Sterimol/B2: 2.81959	Sterimol/B3: 6.14332
Sterimol/B4: 6.60949	Sterimol/L: 16.3352

Surface and Volume Properties
Accessible surface: 584.791	Positive charged surface: 281.909	Negative charged surface: 302.882	Volume: 327.25
Hydrophobic surface: 368.257	Hydrophilic surface: 216.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00445209
ASINEX-ZINC06681728