MMsINC Database Search


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MMsINC code: MMs03449005

Type: Neutral
Formula: C₁₉H₁₅N₂OS+

SMILES:

s1c2c([n+](C)c1\C=C\c1c3c(ncc1)c(O)ccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.61 kcal/mol

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

Topological Properties
Globularity: 0.00317783	Sterimol/B1: 2.18558	Sterimol/B2: 2.51259	Sterimol/B3: 2.81289
Sterimol/B4: 7.17126	Sterimol/L: 17.5378

Surface and Volume Properties
Accessible surface: 552.478	Positive charged surface: 324.078	Negative charged surface: 223.364	Volume: 302.375
Hydrophobic surface: 450.611	Hydrophilic surface: 101.867

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.