MMsINC Database Search


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MMsINC code: MMs02254463

Type: Neutral
Formula: C₁₃H₁₉N₂S+

SMILES:

s1c2c([nH]cc2C[N+]2(CCCCC2)C)cc1

InChI:

InChI=1/C13H19N2S/c1-15(6-3-2-4-7-15)10-11-9-14-12-5-8-16-13(11)12/h5,8-9,14H,2-4,6-7,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3533 kcal/mol

Physical Properties
Molecular Weight: 235.375 g/mol	logS: -1.79255	SlogP: 3.6263	Reactive groups: 0

Topological Properties
Globularity: 0.136582	Sterimol/B1: 2.30231	Sterimol/B2: 3.23627	Sterimol/B3: 4.62515
Sterimol/B4: 5.64913	Sterimol/L: 12.5345

Surface and Volume Properties
Accessible surface: 426.63	Positive charged surface: 295.206	Negative charged surface: 131.424	Volume: 237.25
Hydrophobic surface: 358.258	Hydrophilic surface: 68.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.