MMsINC Database Search


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MMsINC code: MMs00728200

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1ccc(OCCC)cc1)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-2-15-27-17-13-11-16(12-14-17)22(26)24-19-8-4-3-7-18(19)23-25-20-9-5-6-10-21(20)28-23/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)=113.181 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -7.305	SlogP: 6.0044	Reactive groups: 0

Topological Properties
Globularity: 0.0321877	Sterimol/B1: 2.52916	Sterimol/B2: 4.36122	Sterimol/B3: 5.79901
Sterimol/B4: 7.96828	Sterimol/L: 17.6369

Surface and Volume Properties
Accessible surface: 675.027	Positive charged surface: 395.825	Negative charged surface: 279.202	Volume: 373.25
Hydrophobic surface: 590.208	Hydrophilic surface: 84.819

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.