MMsINC Database Search


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MMsINC code: MMs00852236

Type: Neutral
Formula: C₁₉H₁₈N₃S+

SMILES:

s1cccc1-c1[nH+]c2n(C=CC(=C2)C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C19H17N3S/c1-13-5-7-15(8-6-13)20-19-18(16-4-3-11-23-16)21-17-12-14(2)9-10-22(17)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)=53.2435 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -5.34496	SlogP: 4.97032	Reactive groups: 0

Topological Properties
Globularity: 0.0671842	Sterimol/B1: 2.88681	Sterimol/B2: 4.1412	Sterimol/B3: 6.13755
Sterimol/B4: 7.94015	Sterimol/L: 14.9254

Surface and Volume Properties
Accessible surface: 581.028	Positive charged surface: 345.305	Negative charged surface: 235.723	Volume: 318.375
Hydrophobic surface: 521.805	Hydrophilic surface: 59.223

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

MMs00852237
CHEMDIV-ZINC00427499