MMsINC Database Search


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MMsINC code: MMs02639845

Type: Ionized
Formula: C₁₃H₁₇N₂S+

SMILES:

s1cc(cc1)C[NH+](CCc1ncccc1)C

InChI:

InChI=1/C13H16N2S/c1-15(10-12-6-9-16-11-12)8-5-13-4-2-3-7-14-13/h2-4,6-7,9,11H,5,8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4853 kcal/mol

Physical Properties
Molecular Weight: 233.359 g/mol	logS: -1.60984	SlogP: 1.66687	Reactive groups: 0

Topological Properties
Globularity: 0.091929	Sterimol/B1: 2.11628	Sterimol/B2: 3.3407	Sterimol/B3: 4.35605
Sterimol/B4: 5.40475	Sterimol/L: 15.9934

Surface and Volume Properties
Accessible surface: 480.217	Positive charged surface: 314.527	Negative charged surface: 165.69	Volume: 243.125
Hydrophobic surface: 444.248	Hydrophilic surface: 35.969

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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Parent related molecule:

MMs02639844
PUBCHEM-ZINC00210501