MMsINC Database Search


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MMsINC code: MMs02109199

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(c1ccccc1C(=O)Nc1ccc(OC)cc1)c1ccc(nc1)NC(=O)C

InChI:

InChI=1/C21H19N3O3S/c1-14(25)23-20-12-11-17(13-22-20)28-19-6-4-3-5-18(19)21(26)24-15-7-9-16(27-2)10-8-15/h3-13H,1-2H3,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.579 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -5.51308	SlogP: 4.4521	Reactive groups: 0

Topological Properties
Globularity: 0.0354341	Sterimol/B1: 2.70108	Sterimol/B2: 2.94598	Sterimol/B3: 5.06217
Sterimol/B4: 7.47688	Sterimol/L: 21.6861

Surface and Volume Properties
Accessible surface: 667.77	Positive charged surface: 418.684	Negative charged surface: 249.086	Volume: 363.75
Hydrophobic surface: 538.433	Hydrophilic surface: 129.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.