MMsINC Database Search


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MMsINC code: MMs01993277

Type: Neutral
Formula: C₁₆H₁₆N₄S+2

SMILES:

S(Cc1[nH+]c2n(c1)C=CC=C2)c1[nH+]c2cc(ccc2[nH]1)C

InChI:

InChI=1/C16H14N4S/c1-11-5-6-13-14(8-11)19-16(18-13)21-10-12-9-20-7-3-2-4-15(20)17-12/h2-9H,10H2,1H3,(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5815 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -5.00452	SlogP: 2.96222	Reactive groups: 0

Topological Properties
Globularity: 0.0126463	Sterimol/B1: 2.16412	Sterimol/B2: 3.18922	Sterimol/B3: 4.0279
Sterimol/B4: 5.22204	Sterimol/L: 18.6071

Surface and Volume Properties
Accessible surface: 558.838	Positive charged surface: 385.347	Negative charged surface: 173.491	Volume: 284.75
Hydrophobic surface: 380.071	Hydrophilic surface: 178.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs01993278
IFLAB-ZINC02685786