MMsINC Database Search


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MMsINC code: MMs00117992

Type: Neutral
Formula: C₁₉H₁₈N₃S+

SMILES:

s1cccc1-c1[nH+]c2n(C=C(C=C2)C)c1NCc1ccccc1

InChI:

InChI=1/C19H17N3S/c1-14-9-10-17-21-18(16-8-5-11-23-16)19(22(17)13-14)20-12-15-6-3-2-4-7-15/h2-11,13,20H,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6185 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -4.50163	SlogP: 4.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0751676	Sterimol/B1: 2.20852	Sterimol/B2: 3.47259	Sterimol/B3: 3.9856
Sterimol/B4: 10.6883	Sterimol/L: 14.8717

Surface and Volume Properties
Accessible surface: 580.609	Positive charged surface: 342.79	Negative charged surface: 237.819	Volume: 317.375
Hydrophobic surface: 518.91	Hydrophilic surface: 61.699

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

MMs00117993
ASINEX-ZINC00319786