MMsINC Database Search


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MMsINC code: MMs00107461

Type: Neutral
Formula: C₁₈H₁₆N₄S+2

SMILES:

s1nc2c(n1)c(ccc2C[n+]1ccccc1)C[n+]1ccccc1

InChI:

InChI=1/C18H16N4S/c1-3-9-21(10-4-1)13-15-7-8-16(18-17(15)19-23-20-18)14-22-11-5-2-6-12-22/h1-12H,13-14H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.482 kcal/mol

Physical Properties
Molecular Weight: 320.42 g/mol	logS: -2.65339	SlogP: 2.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0728615	Sterimol/B1: 2.93622	Sterimol/B2: 3.85256	Sterimol/B3: 4.68356
Sterimol/B4: 5.39947	Sterimol/L: 16.2661

Surface and Volume Properties
Accessible surface: 549.254	Positive charged surface: 389.338	Negative charged surface: 159.916	Volume: 305.5
Hydrophobic surface: 399.241	Hydrophilic surface: 150.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.