MMsINC Database Search


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

MMsINC code: MMs01589438

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20N2O3S/c1-13-6-4-5-7-15(13)12-19(3)23(21,22)17-10-8-16(9-11-17)18-14(2)20/h4-11H,12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9635 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.74971	SlogP: 3.04052	Reactive groups: 0

Topological Properties
Globularity: 0.0549459	Sterimol/B1: 2.12464	Sterimol/B2: 2.22211	Sterimol/B3: 5.57473
Sterimol/B4: 6.32511	Sterimol/L: 18.2091

Surface and Volume Properties
Accessible surface: 565.472	Positive charged surface: 325.086	Negative charged surface: 240.386	Volume: 313.75
Hydrophobic surface: 459.43	Hydrophilic surface: 106.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.