MMsINC Database Search


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MMsINC code: MMs00798347

Type: Ionized
Formula: C₁₅H₂₅N₂S+

SMILES:

S(CCCC[NH+]1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C15H24N2S/c1-16-10-12-17(13-11-16)9-5-6-14-18-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0725 kcal/mol

Physical Properties
Molecular Weight: 265.445 g/mol	logS: -2.73005	SlogP: 1.3892	Reactive groups: 0

Topological Properties
Globularity: 0.0486699	Sterimol/B1: 2.39007	Sterimol/B2: 3.72865	Sterimol/B3: 3.73393
Sterimol/B4: 5.27944	Sterimol/L: 18.3785

Surface and Volume Properties
Accessible surface: 562.819	Positive charged surface: 436.131	Negative charged surface: 126.688	Volume: 287.625
Hydrophobic surface: 502.62	Hydrophilic surface: 60.199

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:

MMs00798345
CHEMBRIDGE-ZINC04841178