MMsINC Database Search


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MMsINC code: MMs00165271

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(OC)c(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C20H19N3O4S/c1-14-3-5-16(6-4-14)23-28(25,26)17-7-8-18(19(13-17)27-2)22-20(24)15-9-11-21-12-10-15/h3-13,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6898 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.28287	SlogP: 3.45172	Reactive groups: 0

Topological Properties
Globularity: 0.121499	Sterimol/B1: 2.12316	Sterimol/B2: 3.103	Sterimol/B3: 5.64792
Sterimol/B4: 9.91366	Sterimol/L: 15.8663

Surface and Volume Properties
Accessible surface: 654.058	Positive charged surface: 420.941	Negative charged surface: 233.117	Volume: 359.25
Hydrophobic surface: 515.354	Hydrophilic surface: 138.704

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.