MMsINC Database Search


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MMsINC code: MMs02029662

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

S1CCn2cc(nc12)-c1cc(NC(=O)COc2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C23H19N3O2S/c27-22(15-28-20-9-8-16-4-1-2-5-17(16)13-20)24-19-7-3-6-18(12-19)21-14-26-10-11-29-23(26)25-21/h1-9,12-14H,10-11,15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.545 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -7.97496	SlogP: 5.0929	Reactive groups: 0

Topological Properties
Globularity: 0.012762	Sterimol/B1: 2.73043	Sterimol/B2: 2.96914	Sterimol/B3: 4.44861
Sterimol/B4: 7.66992	Sterimol/L: 20.521

Surface and Volume Properties
Accessible surface: 691.022	Positive charged surface: 397.558	Negative charged surface: 282.65	Volume: 377.125
Hydrophobic surface: 545.815	Hydrophilic surface: 145.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.