MMsINC Database Search


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MMsINC code: MMs00164844

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)COc2ccc(cc2)CC)cc1

InChI:

InChI=1/C21H21N3O4S/c1-2-16-6-10-18(11-7-16)28-15-21(25)23-17-8-12-19(13-9-17)29(26,27)24-20-5-3-4-14-22-20/h3-14H,2,15H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5055 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -5.13579	SlogP: 3.46227	Reactive groups: 0

Topological Properties
Globularity: 0.0248016	Sterimol/B1: 3.18172	Sterimol/B2: 4.37633	Sterimol/B3: 4.41934
Sterimol/B4: 5.95054	Sterimol/L: 21.8474

Surface and Volume Properties
Accessible surface: 690.688	Positive charged surface: 409.987	Negative charged surface: 280.701	Volume: 374.5
Hydrophobic surface: 520.849	Hydrophilic surface: 169.839

Pharmacophoric Properties
Hydrogen bond donors: 2	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.