MMsINC Database Search


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MMsINC code: MMs01978426

Type: Neutral
Formula: C₁₇H₁₃N₂S+

SMILES:

s1cccc1-c1[n+](c2n(c1)C=CC=C2)-c1ccccc1

InChI:

InChI=1/C17H13N2S/c1-2-7-14(8-3-1)19-15(16-9-6-12-20-16)13-18-11-5-4-10-17(18)19/h1-13H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5066 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -4.32693	SlogP: 3.9908	Reactive groups: 0

Topological Properties
Globularity: 0.0796747	Sterimol/B1: 2.38785	Sterimol/B2: 3.39305	Sterimol/B3: 3.39482
Sterimol/B4: 8.89199	Sterimol/L: 13.4852

Surface and Volume Properties
Accessible surface: 487.12	Positive charged surface: 294.497	Negative charged surface: 192.623	Volume: 269.375
Hydrophobic surface: 438.831	Hydrophilic surface: 48.289

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: no related molecules available.