MMsINC Database Search


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MMsINC code: MMs01601172

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1cccc1C(=O)NC(C)c1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C22H21N3OS/c1-15-8-3-4-9-17(15)14-25-19-11-6-5-10-18(19)24-21(25)16(2)23-22(26)20-12-7-13-27-20/h3-13,16H,14H2,1-2H3,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2743 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -5.82014	SlogP: 5.30742	Reactive groups: 0

Topological Properties
Globularity: 0.187359	Sterimol/B1: 4.03668	Sterimol/B2: 4.38727	Sterimol/B3: 5.20589
Sterimol/B4: 7.58324	Sterimol/L: 15.7642

Surface and Volume Properties
Accessible surface: 621.249	Positive charged surface: 319.917	Negative charged surface: 301.332	Volume: 363.25
Hydrophobic surface: 550.051	Hydrophilic surface: 71.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.