MMsINC Database Search


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MMsINC code: MMs00986537

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(C)c(cc1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H21N3O3S/c1-14-9-10-17(12-15(14)2)22-19(24)13-23(3)27(25,26)18-8-4-6-16-7-5-11-21-20(16)18/h4-12H,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.772 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.83125	SlogP: 3.11084	Reactive groups: 0

Topological Properties
Globularity: 0.200855	Sterimol/B1: 4.25999	Sterimol/B2: 4.38643	Sterimol/B3: 5.3963
Sterimol/B4: 5.42635	Sterimol/L: 14.5622

Surface and Volume Properties
Accessible surface: 567.201	Positive charged surface: 364.528	Negative charged surface: 199.521	Volume: 350.875
Hydrophobic surface: 479.044	Hydrophilic surface: 88.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.