MMsINC Database Search


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MMsINC code: MMs01190882

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

s1cccc1C(=O)N1CCn2c(ccc2)C1c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H21N3OS/c1-21(2)16-9-7-15(8-10-16)19-17-5-3-11-22(17)12-13-23(19)20(24)18-6-4-14-25-18/h3-11,14,19H,12-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.373 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -3.33389	SlogP: 4.2229	Reactive groups: 0

Topological Properties
Globularity: 0.138215	Sterimol/B1: 3.44625	Sterimol/B2: 4.46707	Sterimol/B3: 5.61072
Sterimol/B4: 7.61045	Sterimol/L: 14.6006

Surface and Volume Properties
Accessible surface: 589.942	Positive charged surface: 394.924	Negative charged surface: 195.018	Volume: 340.75
Hydrophobic surface: 554.304	Hydrophilic surface: 35.638

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

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.