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MMsINC code: MMs01077307

Type: Ionized
Formula: C₁₇H₁₉N₂O₄S₂-

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4624 kcal/mol

Physical Properties
Molecular Weight: 379.481 g/mol	logS: -4.68316	SlogP: 2.36117	Reactive groups: 0

Topological Properties
Globularity: 0.0196277	Sterimol/B1: 2.1738	Sterimol/B2: 3.05932	Sterimol/B3: 3.27942
Sterimol/B4: 7.25571	Sterimol/L: 21.127

Surface and Volume Properties
Accessible surface: 639.977	Positive charged surface: 352.253	Negative charged surface: 287.724	Volume: 341.75
Hydrophobic surface: 459.261	Hydrophilic surface: 180.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01077306
CHEMSTAR-ZINC01088694