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MMsINC code: MMs00702524

Type: Neutral
Formula: C₂₂H₂₉NOS

SMILES:

S(C(C(=O)NC(CCCC(C)C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NOS/c1-17(2)11-10-12-18(3)23-22(24)21(19-13-6-4-7-14-19)25-20-15-8-5-9-16-20/h4-9,13-18,21H,10-12H2,1-3H3,(H,23,24)/t18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9224 kcal/mol

Physical Properties
Molecular Weight: 355.546 g/mol	logS: -7.26382	SlogP: 5.9465	Reactive groups: 0

Topological Properties
Globularity: 0.176189	Sterimol/B1: 3.06581	Sterimol/B2: 4.98279	Sterimol/B3: 6.37841
Sterimol/B4: 7.70365	Sterimol/L: 15.8516

Surface and Volume Properties
Accessible surface: 648.315	Positive charged surface: 393.152	Negative charged surface: 255.164	Volume: 376.125
Hydrophobic surface: 546.091	Hydrophilic surface: 102.224

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

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: no related molecules available.