MMsINC Database Search


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MMsINC code: MMs00920946

Type: Neutral
Formula: C₁₈H₁₆N₃S+

SMILES:

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

InChI:

InChI=1/C18H15N3S/c1-13-6-2-3-7-15(13)19-18-17(14-9-11-22-12-14)20-16-8-4-5-10-21(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)=54.5224 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -4.73231	SlogP: 4.58022	Reactive groups: 0

Topological Properties
Globularity: 0.141775	Sterimol/B1: 2.23685	Sterimol/B2: 4.11468	Sterimol/B3: 5.91539
Sterimol/B4: 8.76222	Sterimol/L: 13.6142

Surface and Volume Properties
Accessible surface: 540.244	Positive charged surface: 293.106	Negative charged surface: 247.138	Volume: 300.125
Hydrophobic surface: 490.825	Hydrophilic surface: 49.419

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

MMs00920947
CHEMDIV-ZINC03911569