MMsINC Database Search


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MMsINC code: MMs00840413

Type: Ionized
Formula: C₁₈H₂₄NOS+

SMILES:

s1cccc1COc1ccccc1C[NH2+]C1CCCCC1

InChI:

InChI=1/C18H23NOS/c1-2-8-16(9-3-1)19-13-15-7-4-5-11-18(15)20-14-17-10-6-12-21-17/h4-7,10-12,16,19H,1-3,8-9,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7808 kcal/mol

Physical Properties
Molecular Weight: 302.462 g/mol	logS: -4.19708	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.122766	Sterimol/B1: 3.0503	Sterimol/B2: 3.60675	Sterimol/B3: 3.83501
Sterimol/B4: 7.36134	Sterimol/L: 14.2542

Surface and Volume Properties
Accessible surface: 531.475	Positive charged surface: 358.761	Negative charged surface: 172.713	Volume: 314.625
Hydrophobic surface: 510.339	Hydrophilic surface: 21.136

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

search links for this molecule:

Parent related molecule:

MMs00840412
CHEMDIV-ZINC00211330