MMsINC Database Search


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MMsINC code: MMs00227103

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1C)C)c1ncc(n1C(=O)C)-c1ccccc1

InChI:

InChI=1/C21H21N3O2S/c1-14-9-10-18(15(2)11-14)23-20(26)13-27-21-22-12-19(24(21)16(3)25)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.304 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -6.92692	SlogP: 4.55784	Reactive groups: 0

Topological Properties
Globularity: 0.0177888	Sterimol/B1: 2.92222	Sterimol/B2: 3.47557	Sterimol/B3: 3.58183
Sterimol/B4: 5.88472	Sterimol/L: 21.5819

Surface and Volume Properties
Accessible surface: 672.166	Positive charged surface: 388.507	Negative charged surface: 283.658	Volume: 364.125
Hydrophobic surface: 559.686	Hydrophilic surface: 112.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.