MMsINC Database Search


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MMsINC code: MMs00822481

Type: Ionized
Formula: C₁₃H₂₀NOS+

SMILES:

S1CC[NH+](CC1)Cc1ccccc1OCC

InChI:

InChI=1/C13H19NOS/c1-2-15-13-6-4-3-5-12(13)11-14-7-9-16-10-8-14/h3-6H,2,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5054 kcal/mol

Physical Properties
Molecular Weight: 238.375 g/mol	logS: -2.75025	SlogP: 1.4834	Reactive groups: 0

Topological Properties
Globularity: 0.206097	Sterimol/B1: 2.55999	Sterimol/B2: 3.2909	Sterimol/B3: 4.71766
Sterimol/B4: 7.74706	Sterimol/L: 12.5098

Surface and Volume Properties
Accessible surface: 452.128	Positive charged surface: 322.386	Negative charged surface: 129.742	Volume: 248.875
Hydrophobic surface: 373.867	Hydrophilic surface: 78.261

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:

MMs00822480
CHEMBRIDGE-ZINC04990165