MMsINC Database Search


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MMsINC code: MMs00959073

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccc(OC)cc1)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O3S/c1-27-17-9-7-15(8-10-17)14-22-28(25,26)18-11-12-19-20(13-18)24-21(23-19)16-5-3-2-4-6-16/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)=47.5296 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.1465	SlogP: 3.9834	Reactive groups: 0

Topological Properties
Globularity: 0.0552372	Sterimol/B1: 3.0015	Sterimol/B2: 3.91036	Sterimol/B3: 4.7953
Sterimol/B4: 7.70071	Sterimol/L: 20.779

Surface and Volume Properties
Accessible surface: 672.332	Positive charged surface: 385.755	Negative charged surface: 286.577	Volume: 358.75
Hydrophobic surface: 544.001	Hydrophilic surface: 128.331

Pharmacophoric Properties
Hydrogen bond donors: 3	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.