MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01676374

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0385 kcal/mol

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

Topological Properties
Globularity: 0.0443349	Sterimol/B1: 2.16829	Sterimol/B2: 2.37319	Sterimol/B3: 5.01174
Sterimol/B4: 7.21277	Sterimol/L: 20.8887

Surface and Volume Properties
Accessible surface: 666.16	Positive charged surface: 379.97	Negative charged surface: 286.19	Volume: 358.25
Hydrophobic surface: 526.553	Hydrophilic surface: 139.607

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.