MMsINC Database Search


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MMsINC code: MMs00164839

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)COc2cc(ccc2)C)cc1

InChI:

InChI=1/C20H19N3O4S/c1-15-5-4-6-17(13-15)27-14-20(24)22-16-8-10-18(11-9-16)28(25,26)23-19-7-2-3-12-21-19/h2-13H,14H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3866 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.62057	SlogP: 3.20832	Reactive groups: 0

Topological Properties
Globularity: 0.0262941	Sterimol/B1: 3.36578	Sterimol/B2: 4.15246	Sterimol/B3: 4.25691
Sterimol/B4: 6.0194	Sterimol/L: 20.6194

Surface and Volume Properties
Accessible surface: 660.914	Positive charged surface: 376.787	Negative charged surface: 284.128	Volume: 356.875
Hydrophobic surface: 515.804	Hydrophilic surface: 145.11

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.