MMsINC Database Search


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MMsINC code: MMs00335238

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C23H20N2O2S/c1-27-17-10-8-16(9-11-17)12-13-24-23(26)19-15-21(22-7-4-14-28-22)25-20-6-3-2-5-18(19)20/h2-11,14-15H,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1226 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.01703	SlogP: 4.94437	Reactive groups: 0

Topological Properties
Globularity: 0.0289516	Sterimol/B1: 2.44147	Sterimol/B2: 4.8287	Sterimol/B3: 6.58225
Sterimol/B4: 7.29583	Sterimol/L: 19.6531

Surface and Volume Properties
Accessible surface: 680.994	Positive charged surface: 387.741	Negative charged surface: 287.846	Volume: 371.875
Hydrophobic surface: 613.846	Hydrophilic surface: 67.148

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.