MMsINC Database Search


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

MMsINC code: MMs01047337

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C20H22N2O2S/c1-15-14-22(17-9-5-6-10-18(17)25-15)20(24)12-11-19(23)21-13-16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.777 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.68274	SlogP: 3.8768	Reactive groups: 0

Topological Properties
Globularity: 0.0323266	Sterimol/B1: 1.98568	Sterimol/B2: 3.69454	Sterimol/B3: 3.74002
Sterimol/B4: 9.26267	Sterimol/L: 19.2409

Surface and Volume Properties
Accessible surface: 636.812	Positive charged surface: 395.406	Negative charged surface: 241.406	Volume: 343.375
Hydrophobic surface: 512.537	Hydrophilic surface: 124.275

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.