MMsINC Database Search


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MMsINC code: MMs00043786

Type: Neutral
Formula: C₁₉H₁₅N₂S+

SMILES:

s1c2c(nc1-c1ccc(cc1)C[n+]1ccccc1)cccc2

InChI:

InChI=1/C19H15N2S/c1-4-12-21(13-5-1)14-15-8-10-16(11-9-15)19-20-17-6-2-3-7-18(17)22-19/h1-13H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4544 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -5.13503	SlogP: 4.5655	Reactive groups: 0

Topological Properties
Globularity: 0.0653484	Sterimol/B1: 2.39263	Sterimol/B2: 3.61806	Sterimol/B3: 4.33661
Sterimol/B4: 5.68184	Sterimol/L: 17.081

Surface and Volume Properties
Accessible surface: 552.217	Positive charged surface: 315.834	Negative charged surface: 236.382	Volume: 299.875
Hydrophobic surface: 494.241	Hydrophilic surface: 57.976

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.