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MMsINC code: MMs01077306

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(C)c1cc(OC)c(cc1)C(=O)NCCc1ccc(S(=O)(=O)N)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,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5062 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -4.65877	SlogP: 2.03697	Reactive groups: 0

Topological Properties
Globularity: 0.0281607	Sterimol/B1: 2.50044	Sterimol/B2: 3.61558	Sterimol/B3: 3.62083
Sterimol/B4: 8.26921	Sterimol/L: 20.3976

Surface and Volume Properties
Accessible surface: 645.332	Positive charged surface: 380.537	Negative charged surface: 264.795	Volume: 338.125
Hydrophobic surface: 431.333	Hydrophilic surface: 213.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01077307
CHEMSTAR-ZINC01088694