MMsINC Database Search


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MMsINC code: MMs03917215

Type: Neutral
Formula: C₁₀H₁₆N₄S₂+2

SMILES:

[S+](Cc1cc(ccc1)C[S+]=C(N)N)=C(N)N

InChI:

InChI=1/C10H16N4S2/c11-9(12)15-5-7-2-1-3-8(4-7)6-16-10(13)14/h1-4H,5-6,11-14H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7666 kcal/mol

Physical Properties
Molecular Weight: 256.398 g/mol	logS: -3.22978	SlogP: -0.6058	Reactive groups: 0

Topological Properties
Globularity: 0.0579541	Sterimol/B1: 2.44424	Sterimol/B2: 2.44841	Sterimol/B3: 3.74382
Sterimol/B4: 7.38966	Sterimol/L: 14.7321

Surface and Volume Properties
Accessible surface: 492.668	Positive charged surface: 325.405	Negative charged surface: 167.263	Volume: 238.25
Hydrophobic surface: 171.209	Hydrophilic surface: 321.459

Pharmacophoric Properties
Hydrogen bond donors: 4	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.