MMsINC Database Search


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MMsINC code: MMs00184666

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S(CC(=O)NCc1ccc(cc1)C(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H22N2OS/c1-15(2)17-10-8-16(9-11-17)13-23-20(24)14-25-19-7-3-5-18-6-4-12-22-21(18)19/h3-12,15H,13-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8098 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -6.43965	SlogP: 5.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0228184	Sterimol/B1: 3.0994	Sterimol/B2: 4.24421	Sterimol/B3: 4.26585
Sterimol/B4: 5.02678	Sterimol/L: 21.4528

Surface and Volume Properties
Accessible surface: 658.069	Positive charged surface: 409.37	Negative charged surface: 243.286	Volume: 351.875
Hydrophobic surface: 517.395	Hydrophilic surface: 140.674

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.