MMsINC Database Search


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MMsINC code: MMs01676373

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(C)c1ccc(NC(=O)C2CC(=O)N(C2)CCc2ccccc2)cc1

InChI:

InChI=1/C20H22N2O4S/c1-27(25,26)18-9-7-17(8-10-18)21-20(24)16-13-19(23)22(14-16)12-11-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5795 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -3.41085	SlogP: 2.11977	Reactive groups: 0

Topological Properties
Globularity: 0.0176139	Sterimol/B1: 2.36406	Sterimol/B2: 3.56131	Sterimol/B3: 4.1375
Sterimol/B4: 5.79055	Sterimol/L: 22.0644

Surface and Volume Properties
Accessible surface: 658.436	Positive charged surface: 376.146	Negative charged surface: 282.29	Volume: 358.125
Hydrophobic surface: 519.318	Hydrophilic surface: 139.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.