MMsINC Database Search


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MMsINC code: MMs00404306

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2703 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -3.75299	SlogP: 3.0874	Reactive groups: 0

Topological Properties
Globularity: 0.160331	Sterimol/B1: 2.50268	Sterimol/B2: 3.79758	Sterimol/B3: 6.46899
Sterimol/B4: 8.04804	Sterimol/L: 16.7241

Surface and Volume Properties
Accessible surface: 643.948	Positive charged surface: 405.937	Negative charged surface: 238.011	Volume: 355.375
Hydrophobic surface: 512.449	Hydrophilic surface: 131.499

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.