MMsINC Database Search


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

MMsINC code: MMs00092517

Type: Neutral
Formula: C₁₄H₁₄N₃S+

SMILES:

S(Cc1ccc(cc1)C)c1[nH+]c2ncccc2[nH]1

InChI:

InChI=1/C14H13N3S/c1-10-4-6-11(7-5-10)9-18-14-16-12-3-2-8-15-13(12)17-14/h2-8H,9H2,1H3,(H,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9144 kcal/mol

Physical Properties
Molecular Weight: 256.353 g/mol	logS: -5.62407	SlogP: 3.24412	Reactive groups: 0

Topological Properties
Globularity: 0.0145582	Sterimol/B1: 2.50302	Sterimol/B2: 3.4746	Sterimol/B3: 3.76563
Sterimol/B4: 3.77939	Sterimol/L: 16.926

Surface and Volume Properties
Accessible surface: 505.169	Positive charged surface: 319.761	Negative charged surface: 185.408	Volume: 250.625
Hydrophobic surface: 371.915	Hydrophilic surface: 133.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00092518
ASINEX-ZINC00207951