MMsINC Database Search


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

MMsINC code: MMs02615435

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CNC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C17H16N2O3S/c1-23(21,22)14-7-5-12(6-8-14)11-19-17(20)15-4-2-3-13-9-10-18-16(13)15/h2-10,18H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2352 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.7295	SlogP: 2.7678	Reactive groups: 0

Topological Properties
Globularity: 0.0374544	Sterimol/B1: 3.61834	Sterimol/B2: 3.62011	Sterimol/B3: 3.62809
Sterimol/B4: 5.16785	Sterimol/L: 18.596

Surface and Volume Properties
Accessible surface: 566.601	Positive charged surface: 293.192	Negative charged surface: 267.443	Volume: 296.875
Hydrophobic surface: 416.214	Hydrophilic surface: 150.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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.