MMsINC Database Search


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MMsINC code: MMs01003185

Type: Neutral
Formula: C₁₈H₁₇N₄S+

SMILES:

s1cccc1-c1[nH+]c2n(C=CC=N2)c1Nc1cccc(C)c1C

InChI:

InChI=1/C18H16N4S/c1-12-6-3-7-14(13(12)2)20-17-16(15-8-4-11-23-15)21-18-19-9-5-10-22(17)18/h3-11,20H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8963 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -5.62241	SlogP: 4.57774	Reactive groups: 0

Topological Properties
Globularity: 0.109566	Sterimol/B1: 3.27771	Sterimol/B2: 4.65681	Sterimol/B3: 4.75875
Sterimol/B4: 8.2549	Sterimol/L: 14.6914

Surface and Volume Properties
Accessible surface: 553.974	Positive charged surface: 338.057	Negative charged surface: 215.917	Volume: 311.875
Hydrophobic surface: 460.16	Hydrophilic surface: 93.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01003186
CHEMDIV-ZINC06729151