MMsINC Database Search


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

MMsINC code: MMs01241065

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

s1c2CCCCc2c2c1nc(nc2SCC(=O)Nc1ccccc1OC)C

InChI:

InChI=1/C20H21N3O2S2/c1-12-21-19(18-13-7-3-6-10-16(13)27-20(18)22-12)26-11-17(24)23-14-8-4-5-9-15(14)25-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9519 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -7.01324	SlogP: 4.61786	Reactive groups: 0

Topological Properties
Globularity: 0.0274546	Sterimol/B1: 2.10834	Sterimol/B2: 2.6293	Sterimol/B3: 3.9095
Sterimol/B4: 10.1158	Sterimol/L: 17.8004

Surface and Volume Properties
Accessible surface: 663.893	Positive charged surface: 451.807	Negative charged surface: 207.05	Volume: 365.375
Hydrophobic surface: 560.297	Hydrophilic surface: 103.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.