MMsINC Database Search


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

MMsINC code: MMs01830649

Type: Ionized
Formula: C₁₈H₁₅N₆O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H15N6O2S/c1-12-2-6-14(7-3-12)24-18-16(10-22-24)17(20-11-21-18)23-13-4-8-15(9-5-13)27(19,25)26/h2-11H,1H3,(H2-,19,20,21,23,25,26)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7039 kcal/mol

Physical Properties
Molecular Weight: 379.424 g/mol	logS: -5.70933	SlogP: 2.83912	Reactive groups: 0

Topological Properties
Globularity: 0.00798844	Sterimol/B1: 3.13554	Sterimol/B2: 3.3019	Sterimol/B3: 3.83508
Sterimol/B4: 5.09154	Sterimol/L: 20.638

Surface and Volume Properties
Accessible surface: 624.235	Positive charged surface: 335.079	Negative charged surface: 283.486	Volume: 334.75
Hydrophobic surface: 446.737	Hydrophilic surface: 177.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

Parent related molecule:

MMs01830648
IBS-ZINC02316035