MMsINC Database Search


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

MMsINC code: MMs01289433

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H18N2OS/c1-14(15-7-3-2-4-8-15)21-18(22)13-23-17-11-5-9-16-10-6-12-20-19(16)17/h2-12,14H,13H2,1H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5318 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -5.2625	SlogP: 4.2998	Reactive groups: 0

Topological Properties
Globularity: 0.0331725	Sterimol/B1: 2.21077	Sterimol/B2: 2.8671	Sterimol/B3: 5.17366
Sterimol/B4: 6.60372	Sterimol/L: 18.5407

Surface and Volume Properties
Accessible surface: 597.574	Positive charged surface: 345.025	Negative charged surface: 246.594	Volume: 315.375
Hydrophobic surface: 494.853	Hydrophilic surface: 102.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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.