MMsINC Database Search


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MMsINC code: MMs00094347

Type: Neutral
Formula: C₁₃H₁₁N₂S+

SMILES:

s1c2c(nc1-c1[n+](cccc1)C)cccc2

InChI:

InChI=1/C13H11N2S/c1-15-9-5-4-7-11(15)13-14-10-6-2-3-8-12(10)16-13/h2-9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3583 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.33593	SlogP: 3.147	Reactive groups: 0

Topological Properties
Globularity: 0.0413815	Sterimol/B1: 2.1595	Sterimol/B2: 2.44965	Sterimol/B3: 3.49131
Sterimol/B4: 5.871	Sterimol/L: 14.0398

Surface and Volume Properties
Accessible surface: 436.109	Positive charged surface: 264.964	Negative charged surface: 171.145	Volume: 218.25
Hydrophobic surface: 378.678	Hydrophilic surface: 57.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.