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MMsINC code: MMs00141454

Type: Neutral
Formula: C₁₀H₈N₃S+

SMILES:

s1cncc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-11-6-14-9/h1-6H,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6854 kcal/mol

Physical Properties
Molecular Weight: 202.261 g/mol	logS: -3.30428	SlogP: 2.1055	Reactive groups: 0

Topological Properties
Globularity: 1.25955e-07	Sterimol/B1: 2.18317	Sterimol/B2: 2.18683	Sterimol/B3: 3.31451
Sterimol/B4: 4.71516	Sterimol/L: 13.1562

Surface and Volume Properties
Accessible surface: 388.873	Positive charged surface: 242.496	Negative charged surface: 146.377	Volume: 187.125
Hydrophobic surface: 271.527	Hydrophilic surface: 117.346

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

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Ions/Tautomers related molecules

MMs00141455
ASINEX-ZINC00617826