MMsINC Database Search


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MMsINC code: MMs00110080

Type: Neutral
Formula: C₁₂H₁₅N₂S+

SMILES:

S1CC[N+](C)=C1\C=C\Nc1ccccc1

InChI:

InChI=1/C12H14N2S/c1-14-9-10-15-12(14)7-8-13-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.21 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -2.94633	SlogP: 2.3998	Reactive groups: 0

Topological Properties
Globularity: 0.0116105	Sterimol/B1: 2.02458	Sterimol/B2: 2.37951	Sterimol/B3: 2.38479
Sterimol/B4: 5.93391	Sterimol/L: 14.1958

Surface and Volume Properties
Accessible surface: 456.176	Positive charged surface: 295.378	Negative charged surface: 160.797	Volume: 227
Hydrophobic surface: 392.71	Hydrophilic surface: 63.466

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