MMsINC Database Search


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

MMsINC code: MMs00102588

Type: Tautomer
Formula: C₂₁H₁₅N₃S

SMILES:

s1c2c(nc1-c1cc3nc(n(c3cc1)-c1ccccc1)C)cccc2

InChI:

InChI=1/C21H15N3S/c1-14-22-18-13-15(21-23-17-9-5-6-10-20(17)25-21)11-12-19(18)24(14)16-7-3-2-4-8-16/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8421 kcal/mol

Physical Properties
Molecular Weight: 341.438 g/mol	logS: -6.88551	SlogP: 5.61062	Reactive groups: 0

Topological Properties
Globularity: 0.0231903	Sterimol/B1: 2.39293	Sterimol/B2: 3.13836	Sterimol/B3: 3.67676
Sterimol/B4: 7.02232	Sterimol/L: 18.4074

Surface and Volume Properties
Accessible surface: 595.647	Positive charged surface: 315.297	Negative charged surface: 280.349	Volume: 326.625
Hydrophobic surface: 544.345	Hydrophilic surface: 51.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00102587
ASINEX-ZINC00264413