MMsINC Database Search


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MMsINC code: MMs03447418

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S₂

SMILES:

S\1\C(=C/c2occc2)\C(=O)N(CC)/C/1=N\S(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2O4S2/c1-3-19-16(20)15(11-13-5-4-10-23-13)24-17(19)18-25(21,22)14-8-6-12(2)7-9-14/h4-11H,3H2,1-2H3/b15-11+,18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.739 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -5.67909	SlogP: 3.26912	Reactive groups: 0

Topological Properties
Globularity: 0.0376367	Sterimol/B1: 2.34971	Sterimol/B2: 3.01559	Sterimol/B3: 4.01664
Sterimol/B4: 6.65236	Sterimol/L: 19.4788

Surface and Volume Properties
Accessible surface: 594.301	Positive charged surface: 300.085	Negative charged surface: 294.217	Volume: 322.125
Hydrophobic surface: 465.63	Hydrophilic surface: 128.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.