MMsINC Database Search


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MMsINC code: MMs00960437

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ccc(OCC)cc1

InChI:

InChI=1/C23H20N2O2S/c1-2-27-17-11-9-16(10-12-17)15-24-23(26)19-14-21(22-8-5-13-28-22)25-20-7-4-3-6-18(19)20/h3-14H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4324 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.28277	SlogP: 5.5584	Reactive groups: 0

Topological Properties
Globularity: 0.0359066	Sterimol/B1: 2.70467	Sterimol/B2: 4.58706	Sterimol/B3: 6.42193
Sterimol/B4: 6.64621	Sterimol/L: 19.0766

Surface and Volume Properties
Accessible surface: 683.884	Positive charged surface: 378.2	Negative charged surface: 300.724	Volume: 374.375
Hydrophobic surface: 594.389	Hydrophilic surface: 89.495

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: 1

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Ions/Tautomers related molecules: no related molecules available.