MMsINC Database Search


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MMsINC code: MMs00405418

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(NC(=O)c2ccccc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.95 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -3.90591	SlogP: 3.0874	Reactive groups: 0

Topological Properties
Globularity: 0.117169	Sterimol/B1: 2.06115	Sterimol/B2: 3.30177	Sterimol/B3: 6.00112
Sterimol/B4: 10.0904	Sterimol/L: 17.4346

Surface and Volume Properties
Accessible surface: 671.716	Positive charged surface: 407.382	Negative charged surface: 264.334	Volume: 362.25
Hydrophobic surface: 533.809	Hydrophilic surface: 137.907

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.