MMsINC Database Search


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

MMsINC code: MMs01524416

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H16N2O2S/c1-11(12-5-3-2-4-6-12)18-17(21)13-7-8-15-14(9-13)19-16(20)10-22-15/h2-9,11H,10H2,1H3,(H,18,21)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0903 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.99845	SlogP: 3.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0458468	Sterimol/B1: 2.20349	Sterimol/B2: 2.2327	Sterimol/B3: 4.86444
Sterimol/B4: 6.15153	Sterimol/L: 16.8298

Surface and Volume Properties
Accessible surface: 551.679	Positive charged surface: 300.487	Negative charged surface: 251.192	Volume: 290.875
Hydrophobic surface: 387.02	Hydrophilic surface: 164.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.