MMsINC Database Search


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MMsINC code: MMs02764577

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCc1ccccc1OC

InChI:

InChI=1/C23H20N2O2S/c1-27-21-10-5-2-7-16(21)12-13-24-23(26)18-15-20(22-11-6-14-28-22)25-19-9-4-3-8-17(18)19/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)=97.866 kcal/mol

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

Topological Properties
Globularity: 0.0764588	Sterimol/B1: 2.40269	Sterimol/B2: 6.48522	Sterimol/B3: 7.25643
Sterimol/B4: 7.38643	Sterimol/L: 17.5854

Surface and Volume Properties
Accessible surface: 678.579	Positive charged surface: 389.313	Negative charged surface: 284.133	Volume: 371.5
Hydrophobic surface: 618.619	Hydrophilic surface: 59.96

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.