MMsINC Database Search


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MMsINC code: MMs00800114

Type: Neutral
Formula: C₂₀H₂₇NO₂S

SMILES:

s1cccc1COc1ccc(cc1OC)CNC1CCCCCC1

InChI:

InChI=1/C20H27NO2S/c1-22-20-13-16(14-21-17-7-4-2-3-5-8-17)10-11-19(20)23-15-18-9-6-12-24-18/h6,9-13,17,21H,2-5,7-8,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9149 kcal/mol

Physical Properties
Molecular Weight: 345.507 g/mol	logS: -4.78707	SlogP: 5.6809	Reactive groups: 0

Topological Properties
Globularity: 0.0394039	Sterimol/B1: 2.33666	Sterimol/B2: 3.42717	Sterimol/B3: 3.74438
Sterimol/B4: 7.4936	Sterimol/L: 20.0685

Surface and Volume Properties
Accessible surface: 656.846	Positive charged surface: 445.902	Negative charged surface: 210.944	Volume: 352.25
Hydrophobic surface: 620.59	Hydrophilic surface: 36.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00800115
CHEMBRIDGE-ZINC04842756