MMsINC Database Search


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MMsINC code: MMs00960450

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ccccc1OCC

InChI:

InChI=1/C23H20N2O2S/c1-2-27-21-11-6-3-8-16(21)15-24-23(26)18-14-20(22-12-7-13-28-22)25-19-10-5-4-9-17(18)19/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)=88.1717 kcal/mol

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

Topological Properties
Globularity: 0.185085	Sterimol/B1: 2.22806	Sterimol/B2: 6.2734	Sterimol/B3: 7.36844
Sterimol/B4: 8.74633	Sterimol/L: 15.4866

Surface and Volume Properties
Accessible surface: 682.492	Positive charged surface: 374.167	Negative charged surface: 302.573	Volume: 373.125
Hydrophobic surface: 600.3	Hydrophilic surface: 82.192

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.