MMsINC Database Search


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MMsINC code: MMs03917435

Type: Neutral
Formula: C₈H₁₁N₂S+

SMILES:

[S+](Cc1ccccc1)=C(N)N

InChI:

InChI=1/C8H11N2S/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6,9-10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4337 kcal/mol

Physical Properties
Molecular Weight: 167.256 g/mol	logS: -2.30733	SlogP: 0.5404	Reactive groups: 0

Topological Properties
Globularity: 0.0878939	Sterimol/B1: 3.15322	Sterimol/B2: 3.23158	Sterimol/B3: 3.61748
Sterimol/B4: 3.61789	Sterimol/L: 12.5203

Surface and Volume Properties
Accessible surface: 369.099	Positive charged surface: 225.505	Negative charged surface: 143.593	Volume: 164.375
Hydrophobic surface: 210.556	Hydrophilic surface: 158.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.