MMsINC Database Search


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MMsINC code: MMs00401798

Type: Neutral
Formula: C₁₅H₁₄N₃S+

SMILES:

s1cccc1-c1n[nH]cc1\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C15H13N3S/c1-18-8-6-12(7-9-18)4-5-13-11-16-17-15(13)14-3-2-10-19-14/h2-11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7956 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -3.01086	SlogP: 3.4923	Reactive groups: 0

Topological Properties
Globularity: 0.0112752	Sterimol/B1: 2.51944	Sterimol/B2: 3.23802	Sterimol/B3: 4.38366
Sterimol/B4: 6.46963	Sterimol/L: 14.7054

Surface and Volume Properties
Accessible surface: 507.596	Positive charged surface: 311.247	Negative charged surface: 196.35	Volume: 263
Hydrophobic surface: 361.777	Hydrophilic surface: 145.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.