MMsINC Database Search


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MMsINC code: MMs00108859

Type: Neutral
Formula: C₁₇H₁₇N₂S+

SMILES:

S(Cc1ccccc1)c1[nH+]cc(n1C)-c1ccccc1

InChI:

InChI=1/C17H16N2S/c1-19-16(15-10-6-3-7-11-15)12-18-17(19)20-13-14-8-4-2-5-9-14/h2-12H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4433 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -5.64494	SlogP: 4.4241	Reactive groups: 0

Topological Properties
Globularity: 0.0462207	Sterimol/B1: 2.53741	Sterimol/B2: 3.00878	Sterimol/B3: 4.36481
Sterimol/B4: 6.00138	Sterimol/L: 17.6786

Surface and Volume Properties
Accessible surface: 543.707	Positive charged surface: 346.744	Negative charged surface: 196.962	Volume: 287.875
Hydrophobic surface: 439.907	Hydrophilic surface: 103.8

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

MMs00108860
ASINEX-ZINC00285894