MMsINC Database Search


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MMsINC code: MMs01686501

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

S(CC(=O)NC1CCCc2c1cccc2)CCOc1ccccc1

InChI:

InChI=1/C20H23NO2S/c22-20(15-24-14-13-23-17-9-2-1-3-10-17)21-19-12-6-8-16-7-4-5-11-18(16)19/h1-5,7,9-11,19H,6,8,12-15H2,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1489 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.26847	SlogP: 4.08787	Reactive groups: 0

Topological Properties
Globularity: 0.0282323	Sterimol/B1: 3.13394	Sterimol/B2: 3.99646	Sterimol/B3: 4.87293
Sterimol/B4: 5.03848	Sterimol/L: 20.3568

Surface and Volume Properties
Accessible surface: 643.312	Positive charged surface: 406.175	Negative charged surface: 237.137	Volume: 341.375
Hydrophobic surface: 570.497	Hydrophilic surface: 72.815

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

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.