MMsINC Database Search


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

MMsINC code: MMs00481320

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)NC(Cc1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C20H18N2O2S/c23-19(21-16-10-5-2-6-11-16)17(14-15-8-3-1-4-9-15)22-20(24)18-12-7-13-25-18/h1-13,17H,14H2,(H,21,23)(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9713 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.16348	SlogP: 3.72787	Reactive groups: 0

Topological Properties
Globularity: 0.0522242	Sterimol/B1: 3.14087	Sterimol/B2: 3.27965	Sterimol/B3: 3.65921
Sterimol/B4: 10.0661	Sterimol/L: 15.3722

Surface and Volume Properties
Accessible surface: 608.8	Positive charged surface: 312.068	Negative charged surface: 296.732	Volume: 334.375
Hydrophobic surface: 552.838	Hydrophilic surface: 55.962

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.