MMsINC Database Search


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MMsINC code: MMs01233451

Type: Neutral
Formula: C₁₉H₁₇N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C19H16N2S/c1-14-7-2-3-8-15(14)13-21-17-10-5-4-9-16(17)20-19(21)18-11-6-12-22-18/h2-12H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.569 kcal/mol

Physical Properties
Molecular Weight: 305.425 g/mol	logS: -6.22423	SlogP: 4.80702	Reactive groups: 0

Topological Properties
Globularity: 0.196797	Sterimol/B1: 2.39985	Sterimol/B2: 3.98486	Sterimol/B3: 5.85889
Sterimol/B4: 6.35892	Sterimol/L: 13.3513

Surface and Volume Properties
Accessible surface: 521.911	Positive charged surface: 295.555	Negative charged surface: 226.356	Volume: 307.625
Hydrophobic surface: 481.463	Hydrophilic surface: 40.448

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

MMs01233452
ENAMINE-ZINC00572454