MMsINC Database Search


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MMsINC code: MMs02295679

Type: Neutral
Formula: C₂₀H₂₈NS+

SMILES:

s1c2c(cc1C1([NH+]3CCCCC3)CCCCCC1)cccc2

InChI:

InChI=1/C20H27NS/c1-2-7-13-20(12-6-1,21-14-8-3-9-15-21)19-16-17-10-4-5-11-18(17)22-19/h4-5,10-11,16H,1-3,6-9,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0576 kcal/mol

Physical Properties
Molecular Weight: 314.517 g/mol	logS: -5.6258	SlogP: 4.8311	Reactive groups: 0

Topological Properties
Globularity: 0.228764	Sterimol/B1: 3.4031	Sterimol/B2: 4.69421	Sterimol/B3: 4.74255
Sterimol/B4: 6.03269	Sterimol/L: 14.3333

Surface and Volume Properties
Accessible surface: 540.433	Positive charged surface: 381.562	Negative charged surface: 153.291	Volume: 333.5
Hydrophobic surface: 533.633	Hydrophilic surface: 6.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02295680
NCID-ZINC01657606