MMsINC Database Search


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MMsINC code: MMs01602918

Type: Neutral
Formula: C₁₆H₁₃N₂S+

SMILES:

s1cc[n+]2c/3c(CC\C\3=C\c3ccccc3)cnc12

InChI:

InChI=1/C16H13N2S/c1-2-4-12(5-3-1)10-13-6-7-14-11-17-16-18(15(13)14)8-9-19-16/h1-5,8-11H,6-7H2/q+1/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4102.17 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.16379	SlogP: 3.36857	Reactive groups: 0

Topological Properties
Globularity: 0.132456	Sterimol/B1: 2.79501	Sterimol/B2: 4.18056	Sterimol/B3: 4.18874
Sterimol/B4: 5.94242	Sterimol/L: 12.0376

Surface and Volume Properties
Accessible surface: 449.032	Positive charged surface: 270.473	Negative charged surface: 178.559	Volume: 250.875
Hydrophobic surface: 419.585	Hydrophilic surface: 29.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.