MMsINC Database Search


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

MMsINC code: MMs01842563

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S1CCN(CC1)c1nc(nc2c1cc(OC)c(OC)c2)-c1ccccc1

InChI:

InChI=1/C20H21N3O2S/c1-24-17-12-15-16(13-18(17)25-2)21-19(14-6-4-3-5-7-14)22-20(15)23-8-10-26-11-9-23/h3-7,12-13H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.56 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -6.30023	SlogP: 3.8672	Reactive groups: 0

Topological Properties
Globularity: 0.0742958	Sterimol/B1: 3.81074	Sterimol/B2: 3.83186	Sterimol/B3: 7.25853
Sterimol/B4: 7.45328	Sterimol/L: 16.1532

Surface and Volume Properties
Accessible surface: 616.009	Positive charged surface: 435.144	Negative charged surface: 171.621	Volume: 351.125
Hydrophobic surface: 523.008	Hydrophilic surface: 93.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.