MMsINC Database Search


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MMsINC code: MMs00852232

Type: Neutral
Formula: C₁₉H₁₈N₃S+

SMILES:

s1cc(cc1)-c1[nH+]c2n(C=CC=C2C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C19H17N3S/c1-13-5-7-16(8-6-13)20-19-17(15-9-11-23-12-15)21-18-14(2)4-3-10-22(18)19/h3-12,20H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7786 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -5.06271	SlogP: 4.97032	Reactive groups: 0

Topological Properties
Globularity: 0.0719153	Sterimol/B1: 2.78024	Sterimol/B2: 4.2153	Sterimol/B3: 5.8413
Sterimol/B4: 7.26706	Sterimol/L: 14.2073

Surface and Volume Properties
Accessible surface: 574.06	Positive charged surface: 321.648	Negative charged surface: 252.412	Volume: 317.875
Hydrophobic surface: 525.748	Hydrophilic surface: 48.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00852233
CHEMDIV-ZINC00427497