MMsINC Database Search


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MMsINC code: MMs00852258

Type: Neutral
Formula: C₁₉H₁₈N₃S+

SMILES:

s1cc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1Nc1ccccc1C

InChI:

InChI=1/C19H17N3S/c1-13-7-8-17-21-18(15-9-10-23-12-15)19(22(17)11-13)20-16-6-4-3-5-14(16)2/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)=56.4525 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -4.74926	SlogP: 4.97032	Reactive groups: 0

Topological Properties
Globularity: 0.148933	Sterimol/B1: 2.99844	Sterimol/B2: 3.24457	Sterimol/B3: 5.09356
Sterimol/B4: 8.74516	Sterimol/L: 14.0733

Surface and Volume Properties
Accessible surface: 573.645	Positive charged surface: 319.073	Negative charged surface: 254.572	Volume: 319.125
Hydrophobic surface: 524.553	Hydrophilic surface: 49.092

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

MMs00852259
CHEMDIV-ZINC00427510