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MMsINC code: MMs01664873

Type: Ionized
Formula: C₁₇H₁₉N₂O₄S₂-

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C17H20N2O4S2/c1-2-23-12-3-4-13-14(9-12)25-17(18-13)24-10-15(20)19-7-5-11(6-8-19)16(21)22/h3-4,9,11H,2,5-8,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.354 kcal/mol

Physical Properties
Molecular Weight: 379.481 g/mol	logS: -4.70245	SlogP: 1.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0142394	Sterimol/B1: 3.1232	Sterimol/B2: 3.20429	Sterimol/B3: 4.37778
Sterimol/B4: 6.16303	Sterimol/L: 20.5506

Surface and Volume Properties
Accessible surface: 641.117	Positive charged surface: 382.585	Negative charged surface: 258.532	Volume: 338
Hydrophobic surface: 434.331	Hydrophilic surface: 206.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01664872
ENAMINE-ZINC06508233