MMsINC Database Search


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MMsINC code: MMs02031655

Type: Neutral
Formula: C₁₈H₁₄N₃S+

SMILES:

s1c2[n+](ccc(n2)-c2ccccc2)c(N)c1-c1ccccc1

InChI:

InChI=1/C18H14N3S/c19-17-16(14-9-5-2-6-10-14)22-18-20-15(11-12-21(17)18)13-7-3-1-4-8-13/h1-12H,19H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3678 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -6.51071	SlogP: 3.798	Reactive groups: 0

Topological Properties
Globularity: 0.0154231	Sterimol/B1: 2.79543	Sterimol/B2: 2.89638	Sterimol/B3: 3.50784
Sterimol/B4: 4.93345	Sterimol/L: 18.1903

Surface and Volume Properties
Accessible surface: 532.942	Positive charged surface: 285.566	Negative charged surface: 241.969	Volume: 289
Hydrophobic surface: 444.848	Hydrophilic surface: 88.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.