MMsINC Database Search


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

MMsINC code: MMs01978264

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4133 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.47756	SlogP: 3.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0430452	Sterimol/B1: 3.70019	Sterimol/B2: 3.70682	Sterimol/B3: 3.99574
Sterimol/B4: 4.12697	Sterimol/L: 19.6204

Surface and Volume Properties
Accessible surface: 582.945	Positive charged surface: 358.713	Negative charged surface: 224.232	Volume: 313
Hydrophobic surface: 465.94	Hydrophilic surface: 117.005

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.