MMsINC Database Search


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MMsINC code: MMs00210729

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C21H21N3O4S/c1-28-19-9-5-8-18(13-19)24(29(26,27)20-10-3-2-4-11-20)16-21(25)23-15-17-7-6-12-22-14-17/h2-14H,15-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.635 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.85501	SlogP: 2.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0657435	Sterimol/B1: 2.20574	Sterimol/B2: 2.7092	Sterimol/B3: 4.74888
Sterimol/B4: 12.3454	Sterimol/L: 17.1796

Surface and Volume Properties
Accessible surface: 679.408	Positive charged surface: 423.724	Negative charged surface: 255.684	Volume: 376.25
Hydrophobic surface: 558.628	Hydrophilic surface: 120.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.