MMsINC Database Search


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

MMsINC code: MMs01501389

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N1CCN(CC1)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C20H21N3O2S2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)19(24)14-26-20-21-17-4-2-3-5-18(17)27-20/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.891 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -5.68068	SlogP: 3.7458	Reactive groups: 0

Topological Properties
Globularity: 0.0371349	Sterimol/B1: 2.40917	Sterimol/B2: 2.95313	Sterimol/B3: 5.30094
Sterimol/B4: 6.70871	Sterimol/L: 21.8789

Surface and Volume Properties
Accessible surface: 663.429	Positive charged surface: 412.064	Negative charged surface: 251.365	Volume: 369
Hydrophobic surface: 537.894	Hydrophilic surface: 125.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.