MMsINC Database Search


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MMsINC code: MMs00388049

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

s1cccc1C(=O)NCC(=O)N(CC(=O)NC(C)(C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H25N3O4S/c1-14(25)15-7-9-16(10-8-15)24(13-18(26)23-21(2,3)4)19(27)12-22-20(28)17-6-5-11-29-17/h5-11H,12-13H2,1-4H3,(H,22,28)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.759 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -4.69459	SlogP: 2.6284	Reactive groups: 0

Topological Properties
Globularity: 0.102752	Sterimol/B1: 2.1371	Sterimol/B2: 2.43574	Sterimol/B3: 5.65471
Sterimol/B4: 11.3736	Sterimol/L: 18.5382

Surface and Volume Properties
Accessible surface: 703.993	Positive charged surface: 395.585	Negative charged surface: 308.408	Volume: 392.5
Hydrophobic surface: 513.538	Hydrophilic surface: 190.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.