MMsINC Database Search


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MMsINC code: MMs00407318

Type: Neutral
Formula: C₂₁H₂₃NO₂S

SMILES:

s1cccc1COc1ccc(cc1OC)CNCc1ccc(cc1)C

InChI:

InChI=1/C21H23NO2S/c1-16-5-7-17(8-6-16)13-22-14-18-9-10-20(21(12-18)23-2)24-15-19-4-3-11-25-19/h3-12,22H,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.792 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -5.04253	SlogP: 5.73312	Reactive groups: 0

Topological Properties
Globularity: 0.0893277	Sterimol/B1: 2.52216	Sterimol/B2: 3.03118	Sterimol/B3: 5.64171
Sterimol/B4: 7.60812	Sterimol/L: 20.7965

Surface and Volume Properties
Accessible surface: 687.906	Positive charged surface: 424.855	Negative charged surface: 263.051	Volume: 356.75
Hydrophobic surface: 645.845	Hydrophilic surface: 42.061

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

MMs00407319
ASINEX-ZINC04942913