MMsINC Database Search


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

MMsINC code: MMs00486976

Type: Tautomer
Formula: C₁₄H₁₁N₅S₂

SMILES:

s1cc(nc1Nc1ncccc1)-c1n2C=CSc2nc1C

InChI:

InChI=1/C14H11N5S2/c1-9-12(19-6-7-20-14(19)16-9)10-8-21-13(17-10)18-11-4-2-3-5-15-11/h2-8H,1H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4984 kcal/mol

Physical Properties
Molecular Weight: 313.409 g/mol	logS: -3.92088	SlogP: 3.98752	Reactive groups: 0

Topological Properties
Globularity: 0.0133376	Sterimol/B1: 2.12405	Sterimol/B2: 2.22983	Sterimol/B3: 2.93086
Sterimol/B4: 7.43344	Sterimol/L: 16.6411

Surface and Volume Properties
Accessible surface: 522.275	Positive charged surface: 271.88	Negative charged surface: 250.396	Volume: 272.375
Hydrophobic surface: 433.404	Hydrophilic surface: 88.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00486975
CHEMBLOCK-ZINC00034767