MMsINC Database Search


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MMsINC code: MMs01285825

Type: Neutral
Formula: C₂₂H₁₇N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1Cc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C22H16N2S/c1-2-7-18-14-16(11-12-17(18)6-1)15-24-20-9-4-3-8-19(20)23-22(24)21-10-5-13-25-21/h1-14H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9343 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -7.62819	SlogP: 5.6518	Reactive groups: 0

Topological Properties
Globularity: 0.125683	Sterimol/B1: 2.65782	Sterimol/B2: 3.04022	Sterimol/B3: 4.77613
Sterimol/B4: 7.91275	Sterimol/L: 15.5277

Surface and Volume Properties
Accessible surface: 567.774	Positive charged surface: 314.614	Negative charged surface: 245.907	Volume: 338.125
Hydrophobic surface: 523.003	Hydrophilic surface: 44.771

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01285826
ENAMINE-ZINC02695496