MMsINC Database Search


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MMsINC code: MMs01982673

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H19N3O4S/c1-27-17-9-5-15(6-10-17)14-20(24)22-16-7-11-18(12-8-16)28(25,26)23-19-4-2-3-13-21-19/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)=73.1895 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.18168	SlogP: 3.07217	Reactive groups: 0

Topological Properties
Globularity: 0.0527552	Sterimol/B1: 3.37622	Sterimol/B2: 3.40409	Sterimol/B3: 5.0717
Sterimol/B4: 5.89116	Sterimol/L: 20.0905

Surface and Volume Properties
Accessible surface: 661.364	Positive charged surface: 410.781	Negative charged surface: 250.583	Volume: 357.125
Hydrophobic surface: 520.24	Hydrophilic surface: 141.124

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.