MMsINC Database Search


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MMsINC code: MMs00921026

Type: Neutral
Formula: C₁₈H₁₆N₃S+

SMILES:

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

InChI:

InChI=1/C18H15N3S/c1-13-7-9-14(10-8-13)19-18-17(15-5-4-12-22-15)20-16-6-2-3-11-21(16)18/h2-12,19H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1199 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -5.01456	SlogP: 4.58022	Reactive groups: 0

Topological Properties
Globularity: 0.0641311	Sterimol/B1: 2.88707	Sterimol/B2: 4.1427	Sterimol/B3: 5.10743
Sterimol/B4: 7.78091	Sterimol/L: 15.1899

Surface and Volume Properties
Accessible surface: 552.524	Positive charged surface: 316.557	Negative charged surface: 235.967	Volume: 302.25
Hydrophobic surface: 495.868	Hydrophilic surface: 56.656

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

MMs00921027
CHEMDIV-ZINC03911630