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MMsINC code: MMs01744529

Type: Neutral
Formula: C₁₈H₁₄N₃S+

SMILES:

s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C18H13N3S/c1-2-5-13(6-3-1)16-17(15-7-4-12-22-15)21-18(20-16)14-8-10-19-11-9-14/h1-12H,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8446 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.80514	SlogP: 4.2863	Reactive groups: 0

Topological Properties
Globularity: 0.0731304	Sterimol/B1: 2.48314	Sterimol/B2: 3.21041	Sterimol/B3: 3.4287
Sterimol/B4: 9.26538	Sterimol/L: 14.1834

Surface and Volume Properties
Accessible surface: 546.901	Positive charged surface: 330.718	Negative charged surface: 216.183	Volume: 295.875
Hydrophobic surface: 484.779	Hydrophilic surface: 62.122

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

MMs01744530
IBS-ZINC00520181