MMsINC Database Search


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MMsINC code: MMs01238098

Type: Neutral
Formula: C₁₉H₁₈N₃S+

SMILES:

s1cccc1C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H17N3S/c1-13-18(14-7-2-3-8-15(14)21-13)19(16-9-6-12-23-16)22-17-10-4-5-11-20-17/h2-12,19,21H,1H3,(H,20,22)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8978 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -4.15583	SlogP: 4.64892	Reactive groups: 0

Topological Properties
Globularity: 0.302192	Sterimol/B1: 2.12991	Sterimol/B2: 3.94545	Sterimol/B3: 6.79738
Sterimol/B4: 8.40571	Sterimol/L: 14.6099

Surface and Volume Properties
Accessible surface: 560.404	Positive charged surface: 326.873	Negative charged surface: 229.632	Volume: 317.875
Hydrophobic surface: 477.863	Hydrophilic surface: 82.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01238099
ENAMINE-ZINC01096540