MMsINC Database Search


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

MMsINC code: MMs01454066

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

s1cccc1CNC(C(=O)Nc1cc(ccc1C)C)c1ccccc1

InChI:

InChI=1/C21H22N2OS/c1-15-10-11-16(2)19(13-15)23-21(24)20(17-7-4-3-5-8-17)22-14-18-9-6-12-25-18/h3-13,20,22H,14H2,1-2H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.84 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.33077	SlogP: 5.19644	Reactive groups: 0

Topological Properties
Globularity: 0.170267	Sterimol/B1: 2.46405	Sterimol/B2: 2.92686	Sterimol/B3: 6.37239
Sterimol/B4: 9.4306	Sterimol/L: 16.2362

Surface and Volume Properties
Accessible surface: 645.671	Positive charged surface: 356.668	Negative charged surface: 289.003	Volume: 350.625
Hydrophobic surface: 610.251	Hydrophilic surface: 35.42

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.