MMsINC Database Search


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MMsINC code: MMs02414769

Type: Neutral
Formula: C₁₉H₁₅N₂OS+

SMILES:

s1c2c([n+](C)c1\C=C/c1c3c(nccc3)c(O)cc1)cccc2

InChI:

InChI=1/C19H14N2OS/c1-21-15-6-2-3-7-17(15)23-18(21)11-9-13-8-10-16(22)19-14(13)5-4-12-20-19/h2-12H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.37 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.2453	SlogP: 4.5092	Reactive groups: 0

Topological Properties
Globularity: 0.118111	Sterimol/B1: 2.41154	Sterimol/B2: 3.96832	Sterimol/B3: 4.08984
Sterimol/B4: 7.41247	Sterimol/L: 14.6793

Surface and Volume Properties
Accessible surface: 535.368	Positive charged surface: 345.715	Negative charged surface: 186.95	Volume: 300.375
Hydrophobic surface: 438.165	Hydrophilic surface: 97.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.