MMsINC Database Search


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MMsINC code: MMs02760898

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1cccnc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.68 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -3.88453	SlogP: 3.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0373966	Sterimol/B1: 2.12962	Sterimol/B2: 2.79431	Sterimol/B3: 4.99363
Sterimol/B4: 8.57515	Sterimol/L: 19.272

Surface and Volume Properties
Accessible surface: 634.466	Positive charged surface: 405.555	Negative charged surface: 228.911	Volume: 356.625
Hydrophobic surface: 516.53	Hydrophilic surface: 117.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.