MMsINC Database Search


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

MMsINC code: MMs00096577

Type: Tautomer
Formula: C₁₄H₁₂N₂S

SMILES:

Sc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C14H12N2S/c17-14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0257 kcal/mol

Physical Properties
Molecular Weight: 240.33 g/mol	logS: -5.08621	SlogP: 3.6397	Reactive groups: 0

Topological Properties
Globularity: 0.127253	Sterimol/B1: 2.11559	Sterimol/B2: 3.33188	Sterimol/B3: 4.68974
Sterimol/B4: 6.93922	Sterimol/L: 12.3584

Surface and Volume Properties
Accessible surface: 442.439	Positive charged surface: 221.721	Negative charged surface: 220.718	Volume: 234.875
Hydrophobic surface: 349.287	Hydrophilic surface: 93.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00096576
ASINEX-ZINC00238958