MMsINC Database Search


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

MMsINC code: MMs02686364

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

S\1c2c(N(C)/C/1=N\N=C\c1ccncc1)cccc2

InChI:

InChI=1/C14H12N4S/c1-18-12-4-2-3-5-13(12)19-14(18)17-16-10-11-6-8-15-9-7-11/h2-10H,1H3/b16-10+,17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3549 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -2.95524	SlogP: 3.0136	Reactive groups: 0

Topological Properties
Globularity: 0.00330897	Sterimol/B1: 2.18594	Sterimol/B2: 2.51337	Sterimol/B3: 3.43941
Sterimol/B4: 5.60532	Sterimol/L: 16.5776

Surface and Volume Properties
Accessible surface: 485.73	Positive charged surface: 307.192	Negative charged surface: 178.538	Volume: 252.375
Hydrophobic surface: 373.007	Hydrophilic surface: 112.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.