MMsINC Database Search


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

MMsINC code: MMs01205953

Type: Neutral
Formula: C₁₉H₁₈N₂OS

SMILES:

s1cccc1C1N(CCn2c1ccc2)C(=O)c1ccccc1C

InChI:

InChI=1/C19H18N2OS/c1-14-6-2-3-7-15(14)19(22)21-12-11-20-10-4-8-16(20)18(21)17-9-5-13-23-17/h2-10,13,18H,11-12H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.301 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -3.8804	SlogP: 4.46532	Reactive groups: 0

Topological Properties
Globularity: 0.121474	Sterimol/B1: 2.55362	Sterimol/B2: 4.22172	Sterimol/B3: 5.16023
Sterimol/B4: 7.28943	Sterimol/L: 14.05

Surface and Volume Properties
Accessible surface: 537.167	Positive charged surface: 312.651	Negative charged surface: 224.516	Volume: 310.5
Hydrophobic surface: 510.078	Hydrophilic surface: 27.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.