MMsINC Database Search


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MMsINC code: MMs00096219

Type: Neutral
Formula: C₁₅H₁₁N₂S+

SMILES:

s1cccc1-c1[nH+]c-2n(c1)C=Cc1c-2cccc1

InChI:

InChI=1/C15H10N2S/c1-2-5-12-11(4-1)7-8-17-10-13(16-15(12)17)14-6-3-9-18-14/h1-10H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.244 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.95708	SlogP: 3.639	Reactive groups: 0

Topological Properties
Globularity: 9.32771e-08	Sterimol/B1: 2.18296	Sterimol/B2: 2.18704	Sterimol/B3: 3.48931
Sterimol/B4: 6.16936	Sterimol/L: 15.0958

Surface and Volume Properties
Accessible surface: 452.454	Positive charged surface: 263.22	Negative charged surface: 189.235	Volume: 241.5
Hydrophobic surface: 388.822	Hydrophilic surface: 63.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00096220
ASINEX-ZINC00237649