MMsINC Database Search


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

MMsINC code: MMs00689843

Type: Neutral
Formula: C₂₁H₁₉NOS

SMILES:

S(C(C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NOS/c23-21(22-16-17-10-4-1-5-11-17)20(18-12-6-2-7-13-18)24-19-14-8-3-9-15-19/h1-15,20H,16H2,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6118 kcal/mol

Physical Properties
Molecular Weight: 333.455 g/mol	logS: -6.11465	SlogP: 5.1983	Reactive groups: 0

Topological Properties
Globularity: 0.119639	Sterimol/B1: 2.8113	Sterimol/B2: 3.78705	Sterimol/B3: 5.60601
Sterimol/B4: 6.37537	Sterimol/L: 16.7218

Surface and Volume Properties
Accessible surface: 605.799	Positive charged surface: 329.304	Negative charged surface: 276.495	Volume: 335.125
Hydrophobic surface: 540.039	Hydrophilic surface: 65.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.