MMsINC Database Search


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MMsINC code: MMs00725800

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

S=C(N1CCCCC1)c1ccc(OCCOc2ccccc2)cc1

InChI:

InChI=1/C20H23NO2S/c24-20(21-13-5-2-6-14-21)17-9-11-19(12-10-17)23-16-15-22-18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.024 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.54617	SlogP: 4.3058	Reactive groups: 0

Topological Properties
Globularity: 0.0495311	Sterimol/B1: 3.38304	Sterimol/B2: 3.57435	Sterimol/B3: 3.93101
Sterimol/B4: 5.86281	Sterimol/L: 20.0809

Surface and Volume Properties
Accessible surface: 628.326	Positive charged surface: 400.814	Negative charged surface: 227.512	Volume: 340.875
Hydrophobic surface: 558.246	Hydrophilic surface: 70.08

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.