MMsINC Database Search


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MMsINC code: MMs00840412

Type: Neutral
Formula: C₁₈H₂₃NOS

SMILES:

s1cccc1COc1ccccc1CNC1CCCCC1

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3912 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -4.22147	SlogP: 5.2822	Reactive groups: 0

Topological Properties
Globularity: 0.0915034	Sterimol/B1: 2.5336	Sterimol/B2: 3.19195	Sterimol/B3: 3.90176
Sterimol/B4: 10.9834	Sterimol/L: 13.4198

Surface and Volume Properties
Accessible surface: 569.507	Positive charged surface: 365.616	Negative charged surface: 203.891	Volume: 309.125
Hydrophobic surface: 548.083	Hydrophilic surface: 21.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00840413
CHEMDIV-ZINC00211330