MMsINC Database Search


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

MMsINC code: MMs03433304

Type: Neutral
Formula: C₂₁H₂₃N₅OS+2

SMILES:

s1cc([n+](CCC[n+]2cc[nH]c2)c1Nc1cccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H21N5OS/c1-27-19-7-5-17(6-8-19)20-15-28-21(24-18-4-2-9-22-14-18)26(20)12-3-11-25-13-10-23-16-25/h2,4-10,13-16H,3,11-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.579 kcal/mol

Physical Properties
Molecular Weight: 393.515 g/mol	logS: -4.00356	SlogP: 4.0885	Reactive groups: 0

Topological Properties
Globularity: 0.0699495	Sterimol/B1: 3.39824	Sterimol/B2: 3.74206	Sterimol/B3: 3.7651
Sterimol/B4: 9.54736	Sterimol/L: 18.4687

Surface and Volume Properties
Accessible surface: 658.733	Positive charged surface: 501.574	Negative charged surface: 157.158	Volume: 375.75
Hydrophobic surface: 500.292	Hydrophilic surface: 158.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.