MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00702525

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1909 kcal/mol

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

Topological Properties
Globularity: 0.0852962	Sterimol/B1: 2.11771	Sterimol/B2: 5.18093	Sterimol/B3: 5.18323
Sterimol/B4: 7.00613	Sterimol/L: 17.4784

Surface and Volume Properties
Accessible surface: 652.055	Positive charged surface: 405.626	Negative charged surface: 246.429	Volume: 380.125
Hydrophobic surface: 547.399	Hydrophilic surface: 104.656

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.