MMsINC Database Search


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MMsINC code: MMs00906941

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCCC(C)C)Cc1ccccc1

InChI:

InChI=1/C21H24N2O2S/c1-15(2)10-11-22-21(25)17-8-9-19-18(12-17)23(20(24)14-26-19)13-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9661 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -6.12467	SlogP: 4.3678	Reactive groups: 0

Topological Properties
Globularity: 0.0645118	Sterimol/B1: 2.31318	Sterimol/B2: 5.35476	Sterimol/B3: 5.38478
Sterimol/B4: 5.68768	Sterimol/L: 17.9504

Surface and Volume Properties
Accessible surface: 638.977	Positive charged surface: 390.37	Negative charged surface: 248.607	Volume: 360.5
Hydrophobic surface: 477.01	Hydrophilic surface: 161.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.