MMsINC Database Search


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

MMsINC code: MMs03754987

Type: Neutral
Formula: C₂₂H₁₉NOS

SMILES:

S(Cc1ccccc1)C1N(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H19NOS/c24-21-19-13-7-8-14-20(19)22(25-16-18-11-5-2-6-12-18)23(21)15-17-9-3-1-4-10-17/h1-14,22H,15-16H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.598 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.95583	SlogP: 5.9029	Reactive groups: 0

Topological Properties
Globularity: 0.0878192	Sterimol/B1: 2.50982	Sterimol/B2: 2.59069	Sterimol/B3: 5.04057
Sterimol/B4: 9.9116	Sterimol/L: 16.3275

Surface and Volume Properties
Accessible surface: 614.566	Positive charged surface: 324.828	Negative charged surface: 289.737	Volume: 345.75
Hydrophobic surface: 549.014	Hydrophilic surface: 65.552

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.