MMsINC Database Search


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MMsINC code: MMs01728278

Type: Neutral
Formula: C₁₅H₁₄N₃S+

SMILES:

S(Cc1ncccc1)c1[nH+]cc([nH]1)-c1ccccc1

InChI:

InChI=1/C15H13N3S/c1-2-6-12(7-3-1)14-10-17-15(18-14)19-11-13-8-4-5-9-16-13/h1-10H,11H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5121 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -4.64571	SlogP: 3.4495	Reactive groups: 0

Topological Properties
Globularity: 0.0119295	Sterimol/B1: 2.85731	Sterimol/B2: 3.10418	Sterimol/B3: 3.79195
Sterimol/B4: 4.66172	Sterimol/L: 16.6887

Surface and Volume Properties
Accessible surface: 501.069	Positive charged surface: 315.107	Negative charged surface: 185.962	Volume: 261.5
Hydrophobic surface: 393.66	Hydrophilic surface: 107.409

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

MMs01728279
IBS-ZINC00002874