MMsINC Database Search


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MMsINC code: MMs00859794

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C20H21N3O4S/c1-14-15(2)22-27-20(14)23-28(25,26)18-11-9-17(10-12-18)21-19(24)13-8-16-6-4-3-5-7-16/h3-7,9-12,23H,8,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9315 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.39157	SlogP: 3.66351	Reactive groups: 0

Topological Properties
Globularity: 0.0529849	Sterimol/B1: 2.2244	Sterimol/B2: 4.49528	Sterimol/B3: 5.74968
Sterimol/B4: 6.17917	Sterimol/L: 20.3117

Surface and Volume Properties
Accessible surface: 679.112	Positive charged surface: 380.307	Negative charged surface: 298.805	Volume: 364.375
Hydrophobic surface: 526.095	Hydrophilic surface: 153.017

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.