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MMsINC code: MMs01468880

Type: Neutral
Formula: C₂₁H₂₁NOS

SMILES:

s1cc(cc1)CC(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NOS/c23-21(15-17-12-14-24-16-17)22-13-11-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,12,14,16,20H,11,13,15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5979 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -4.91983	SlogP: 4.62897	Reactive groups: 0

Topological Properties
Globularity: 0.0998312	Sterimol/B1: 2.097	Sterimol/B2: 3.51019	Sterimol/B3: 4.26103
Sterimol/B4: 8.65222	Sterimol/L: 17.5669

Surface and Volume Properties
Accessible surface: 629.853	Positive charged surface: 347.876	Negative charged surface: 281.977	Volume: 339.125
Hydrophobic surface: 585.149	Hydrophilic surface: 44.704

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